Molecule card · MolClass #32391
26664863
26664863: 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
- 26664863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32391
- InChIKey
- CGOLNLWHMQSTSZ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc1ccc(nc1c(c2)NC3CCCCC3(O))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H23ClN2O2/c1-27-17-12-15-8-11-18(14-6-9-16(23)10-7-14)25-22(15)20(13-17)24-19-4-2-3-5-21(19)26/h6-13,19,21,24,26H,2-5H2,1H3
- Stored Murcko scaffold
- n1c(ccc2cccc(NC3CCCCC3)c12)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.353
- 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 · 26664863