Molecule card · MolClass #15345

1986499

1986499: 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: 15345
InChIKey: QRURVCTUDVWUOT-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(Cc1nc(no1)c2cccs2)c(C)c3Br
Standard InChI: InChI=1S/C12H11BrN4OS/c1-7-11(13)8(2)17(15-7)6-10-14-12(16-18-10)9-4-3-5-19-9/h3-5H,6H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2sccc2)Cn3nccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.212 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.172; 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.

Auto-fluorescence Prediction
Dataset #13 · 1986499