Molecule card · MolClass #13489

1920415

1920415: 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: 13489
InChIKey: SBSQJBKSVBWAMB-UDWIEESQSA-N
Canonical SMILES: CC(Cc1ccccc1)=NNC(=O)c3c(c2ccccc2s3)Cl
Standard InChI: InChI=1S/C18H15ClN2OS/c1-12(11-13-7-3-2-4-8-13)20-21-18(22)17-16(19)14-9-5-6-10-15(14)23-17/h2-10H,11H2,1H3,(H,21,22)/b20-12+
Stored Murcko scaffold: N(=CCc1ccccc1)N[CH]c2sc3ccccc3c2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.078; 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 · 1920415