Molecule card · MolClass #9362

24867503

24867503: 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: 24867503P.falciparum Sensitivity · compound_name
MolClass ID: 9362
InChIKey: JADDQZYHOWSFJD-HZLHGAJGSA-N
Canonical SMILES: CCNC(=O)C1OC(C(O)C1(O))n3cnc2c(N)ncnc23
Standard InChI: InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8+,12-/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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.618; 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.

P.falciparum Sensitivity
Dataset #8 · 24867503