Molecule card · MolClass #24299

HMDB12155

HMDB12155: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: HMDB12155Metabolite Likeness · compound_name
MolClass ID: 24299
InChIKey: VGEBXBQECGWCRH-PUEFWPISSA-M
Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1(OP(O)(=O)O))n3cnc2c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)[O-]
Standard InChI: InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-1/t15?,16-,21-,22-,23?,27-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00702#110
LOPAC 00015#116
LOPAC 00016#133
LOPAC 00011#192
LOPAC 00014#248
LOPAC 00029#307
LOPAC 00858#374
LOPAC 00010#419
LOPAC 00958#575
LOPAC 01046#688
LOPAC 00050#690
LOPAC 00052#691
LOPAC 01337#744
LOPAC 00464#1110
N6-methyladenosine#1480
Thioguanosine#1525
Adenosine 5'-monophosphate monohydrate#1563
Vidarabine#1795
3868-31-3#2544
73-03-0#3255

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 26; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 28; CDK 2.12 · 2026-08-19
Topological polar surface area: 478.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 924.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: -7.138; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · HMDB12155