Molecule card · MolClass #13662

1922699

1922699: 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: 13662
InChIKey: DFPITYDLVNVKDZ-FYJGNVAPSA-N
Canonical SMILES: Oc1ccc(cc1)C=Nc2ccc(cc2)c4nc3ccccc3s4
Standard InChI: InChI=1S/C20H14N2OS/c23-17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)24-20/h1-13,23H/b21-13+
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
1921944#13590
1922766#13668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.707; 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 · 1922699