Molecule card · MolClass #16195

1968643

1968643: 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: 16195
InChIKey: AVIRVGFUKHQNAT-UHFFFAOYSA-N
Canonical SMILES: COc4cscc4(C(=O)NN2C(=O)C3C(C)Nc1ccc(cc1C3(C2(=O)))Br)
Standard InChI: InChI=1S/C18H12BrN3O4S/c1-8-14-15(10-5-9(19)3-4-12(10)20-8)18(25)22(17(14)24)21-16(23)11-6-27-7-13(11)26-2/h3-7H,1-2H3,(H,21,23)
Stored Murcko scaffold: n1cc2cn(cc2c3ccccc13)N[CH]c4cscc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.384; 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 · 1968643