Molecule card · MolClass #65457
BTB 02153
BTB 02153: 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
- Imported compound names
- BTB 02153Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65457
- InChIKey
- RQWVHVRZWAECPS-BRJLIKDPSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc(C=Nc2cc(ccc2(NCCc1ccccn1))C(F)(F)F)s3
- Standard InChI
- InChI=1S/C19H15F3N4O2S/c20-19(21,22)13-4-6-16(24-10-8-14-3-1-2-9-23-14)17(11-13)25-12-15-5-7-18(29-15)26(27)28/h1-7,9,11-12,24H,8,10H2/b25-12+
- Stored Murcko scaffold
- n1ccccc1CCNc2ccccc2N=Cc3sccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.601
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 02153