Molecule card · MolClass #13613

1922413

1922413: 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: 13613
InChIKey: XSKNONCGKUVTBD-UHFFFAOYSA-N
Canonical SMILES: O=C3NC(NC(=O)C3(=NNc2ccccc2(c1ccccc1)))=S
Standard InChI: InChI=1S/C16H12N4O2S/c21-14-13(15(22)18-16(23)17-14)20-19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,19H,(H2,17,18,21,22,23)
Stored Murcko scaffold: N(Nc1ccccc1-c2ccccc2)=C3[CH]N[CH]N[CH]3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.99; 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 · 1922413