Molecule card · MolClass #18069
1937083
1937083: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 18069
- InChIKey
- FTSMIVINWQJNND-FLIBITNWSA-N
- Canonical SMILES
- O=C3ON=C(c1ccccc1)C3(=Cc2ccc(Br)s2)
- Standard InChI
- InChI=1S/C14H8BrNO2S/c15-12-7-6-10(19-12)8-11-13(16-18-14(11)17)9-4-2-1-3-5-9/h1-8H/b11-8-
- Stored Murcko scaffold
- N=1O[CH]C(=Cc2sccc2)C1c3ccccc3
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.
- 17508135#26763
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.37
- 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 · 1937083