Molecule card · MolClass #24222

HMDB01044

HMDB01044: 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: HMDB01044Metabolite Likeness · compound_name
MolClass ID: 24222
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
Canonical SMILES: NC=2NC(=O)c3ncn(C1CC(O)C(COP(O)(O)=O)O1)c3(N=2)
Standard InChI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Stored Murcko scaffold: n1cn(c2N=CN[CH]c12)C3OCCC3

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.

88847-89-6#7724
3868-31-3#8908
4691-65-0#9018
5550-12-9#9029
HMDB03331#24099
NC1NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N=1#152024
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O#156213
NC1NC(=O)c2ncn(C3CC(O)C(CO)O3)c2N=1#156398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.987; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · HMDB01044