Molecule card · MolClass #13590

1921944

1921944: 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: 13590
InChIKey: ZKBDPMLUGLSYTA-WSDLNYQXSA-N
Canonical SMILES: Cc3ccc4nc(c1ccc(cc1)N=Cc2ccc(O)cc2(O))sc4(c3)
Standard InChI: InChI=1S/C21H16N2O2S/c1-13-2-9-18-20(10-13)26-21(23-18)14-3-6-16(7-4-14)22-12-15-5-8-17(24)11-19(15)25/h2-12,24-25H,1H3/b22-12+
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
1921154#13527
1921664#13571
1921828#13583
1922699#13662
1922766#13668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.389; 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 · 1921944