Molecule card · MolClass #27258
24798771
24798771: 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
- 24798771Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27258
- InChIKey
- JWOXBXQFQGVBSH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN2CCN(Cc1ccon1)CC2(CCO))c(C)c3(C)
- Standard InChI
- InChI=1S/C20H29N3O3/c1-15-16(2)20(25-3)5-4-17(15)12-23-9-8-22(14-19(23)6-10-24)13-18-7-11-26-21-18/h4-5,7,11,19,24H,6,8-10,12-14H2,1-3H3
- Stored Murcko scaffold
- n1occc1CN2CCN(Cc3ccccc3)CC2
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.
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
- 61.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 24798771