Molecule card · MolClass #15289

3117937

3117937: 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: 15289
InChIKey: LIFGTBWWNXXOSV-UFFVCSGVSA-N
Canonical SMILES: COc3ccc(c4Cc2c(nc(N=Cc1ccc(C)cc1)s2)c34)Br
Standard InChI: InChI=1S/C19H15BrN2OS/c1-11-3-5-12(6-4-11)10-21-19-22-18-16(24-19)9-13-14(20)7-8-15(23-2)17(13)18/h3-8,10H,9H2,1-2H3/b21-10+
Stored Murcko scaffold: N(=Cc1ccccc1)c2nc-3c(s2)Cc4ccccc34

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 3117937