Molecule card · MolClass #34633
24814895
24814895: 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
- 24814895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34633
- InChIKey
- OOEAPXRETVROJS-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c(cc(c2cccnc12)Cl)C(c3ccccn3)N4CCC(CC4)Cc5ccccc5
- Standard InChI
- InChI=1S/C27H26ClN3O/c28-23-18-22(27(32)25-21(23)9-6-14-30-25)26(24-10-4-5-13-29-24)31-15-11-20(12-16-31)17-19-7-2-1-3-8-19/h1-10,13-14,18,20,26,32H,11-12,15-17H2
- Stored Murcko scaffold
- n1cccc2ccc(cc12)C(c3ncccc3)N4CCC(Cc5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.969 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.321
- 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 · 24814895