Molecule card · MolClass #13527

1921154

1921154: 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: 13527
InChIKey: HINVVYAMBJJIRY-WYMPLXKRSA-N
Canonical SMILES: Cc3ccc4nc(c1ccc(cc1)N=Cc2cccc(c2Cl)Cl)sc4(c3)
Standard InChI: InChI=1S/C21H14Cl2N2S/c1-13-5-10-18-19(11-13)26-21(25-18)14-6-8-16(9-7-14)24-12-15-3-2-4-17(22)20(15)23/h2-12H,1H3/b24-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccc4s3

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.

1919900#13402
1920267#13462
1921664#13571
1921828#13583
1921944#13590
1922699#13662
1922766#13668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.609; 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.

Xenopus Actin Polymerization
Dataset #12 · 1921154