Molecule card · MolClass #34373
49670992
49670992: 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
- 49670992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34373
- InChIKey
- CPRKRUOFGDCWSY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCCCC1)Nc3ccc(cc3(C(=O)c2ccccc2))Br
- Standard InChI
- InChI=1S/C21H23BrN2O2/c22-17-9-10-19(18(15-17)21(26)16-7-3-1-4-8-16)23-20(25)11-14-24-12-5-2-6-13-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2N[CH]CCN3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 49670992