Molecule card · MolClass #34635
24812654
24812654: 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
- 24812654Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34635
- InChIKey
- OZCHZMLBAZQQGR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC(=O)c4cc3CN(Cc2ccccc2)Cc3s4
- Standard InChI
- InChI=1S/C22H22N2O2S/c1-26-19-9-7-16(8-10-19)12-23-22(25)20-11-18-14-24(15-21(18)27-20)13-17-5-3-2-4-6-17/h2-11H,12-15H2,1H3,(H,23,25)
- Stored Murcko scaffold
- s1c([CH]NCc2ccccc2)cc3c1CN(Cc4ccccc4)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 24812654