Molecule card · MolClass #12721

1915268

1915268: 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: 12721
InChIKey: PUSFVWZINMLTED-UKTHLTGXSA-N
Canonical SMILES: CN3c1ccccc1C(C)(C)C3(=CC=C2C(=O)NC(NC2(=O))=S)
Standard InChI: InChI=1S/C17H17N3O2S/c1-17(2)11-6-4-5-7-12(11)20(3)13(17)9-8-10-14(21)18-16(23)19-15(10)22/h4-9H,1-3H3,(H2,18,19,21,22,23)/b13-9+
Stored Murcko scaffold: c1ccc2c(c1)NC(=CC=C3[CH]N[CH]N[CH]3)C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.149; 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 · 1915268