Molecule card · MolClass #15086

1974711

1974711: 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: 15086
InChIKey: RRKRUAVPWCQJLT-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)sc2ncnc(c12)SCC(=O)c3ccc(cc3)Br
Standard InChI: InChI=1S/C16H13BrN2OS2/c1-9-10(2)22-16-14(9)15(18-8-19-16)21-7-13(20)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3
Stored Murcko scaffold: n1cnc(SC[CH]c2ccccc2)c3ccsc13

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.903; 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 · 1974711