Molecule card · MolClass #12490

1913664

1913664: 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

MolClass ID: 12490
InChIKey: QNSMVLOQZAGVIA-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccccc1)c(N)c3(N=Nc2ccccc2)
Standard InChI: InChI=1S/C16H15N5/c1-12-15(19-18-13-8-4-2-5-9-13)16(17)21(20-12)14-10-6-3-7-11-14/h2-11H,17H2,1H3
Stored Murcko scaffold: N(=Nc1cnn(c1)-c2ccccc2)c3ccccc3

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.

1913975#16132
2069925#17067
24797006#33969
14746034#39749
22405785#50126
17516563#50274

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.761; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913664