Molecule card · MolClass #31835
7975095
7975095: 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
- 7975095Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31835
- InChIKey
- PZJPBWRMOCJEBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc5c(c1)C2CCCC4C2N5(CC(=O)N4(Cc3ccccc3))
- Standard InChI
- InChI=1S/C22H24N2O/c1-15-10-11-19-18(12-15)17-8-5-9-20-22(17)24(19)14-21(25)23(20)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,20,22H,5,8-9,13-14H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CN3c4ccccc4C5CCCC2C35
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 7975095