Molecule card · MolClass #33596
49816892
49816892: 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
- 49816892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33596
- InChIKey
- BCWNVPJVVCNIAJ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(cc(C(=O)N1CCCN(C)CC1)s2)Br
- Standard InChI
- InChI=1S/C13H19BrN2OS/c1-3-11-10(14)9-12(18-11)13(17)16-6-4-5-15(2)7-8-16/h9H,3-8H2,1-2H3
- Stored Murcko scaffold
- s1cccc1[CH]N2CCNCCC2
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
- 3
- 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
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.489
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49816892