Molecule card · MolClass #18172

1531513

1531513: 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: 18172
InChIKey: PVJUENYGHDDVSD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C(C)C)c(c1)OCc3nnc(NC(=O)c2ccc(cc2)Br)s3
Standard InChI: InChI=1S/C20H20BrN3O2S/c1-12(2)16-9-4-13(3)10-17(16)26-11-18-23-24-20(27-18)22-19(25)14-5-7-15(21)8-6-14/h4-10,12H,11H2,1-3H3,(H,22,24,25)
Stored Murcko scaffold: n1nc(sc1N[CH]c2ccccc2)COc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.593; 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.

Auto-fluorescence Prediction
Dataset #13 · 1531513