Molecule card · MolClass #12914

1916763

1916763: 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: 12914
InChIKey: PSMDJNCMRPPLKM-RVDMUPIBSA-N
Canonical SMILES: COc1ccc(cc1)C=C3C(=O)NC(=NNc2ccccc2)S3
Standard InChI: InChI=1S/C17H15N3O2S/c1-22-14-9-7-12(8-10-14)11-15-16(21)18-17(23-15)20-19-13-5-3-2-4-6-13/h2-11,19H,1H3,(H,18,20,21)/b15-11+
Stored Murcko scaffold: N(Nc1ccccc1)=C2SC([CH]N2)=Cc3ccccc3

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.

1934773#16670

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.873; 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 · 1916763