Molecule card · MolClass #17397

1979678

1979678: 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: 17397
InChIKey: RKOVMHWBHLJFEX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N=C2Oc5cc(O)ccc5(CC2c3nc(cs3)c4ccc(cc4)Br)
Standard InChI: InChI=1S/C25H17BrN2O2S/c1-15-2-9-19(10-3-15)27-24-21(12-17-6-11-20(29)13-23(17)30-24)25-28-22(14-31-25)16-4-7-18(26)8-5-16/h2-14,29H,1H3
Stored Murcko scaffold: N(c1ccccc1)=C2Oc3ccccc3C=C2c4nc(cs4)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.407; 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 · 1979678