Molecule card · MolClass #35459
3713505
3713505: 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
- 3713505Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35459
- InChIKey
- PCCJTUMZBUQUBU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c(OCC(=O)Nc1ccccc1N2CCOCC2)c(C)c3
- Standard InChI
- InChI=1S/C21H26N2O3/c1-15-12-16(2)21(17(3)13-15)26-14-20(24)22-18-6-4-5-7-19(18)23-8-10-25-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2N3CCOCC3
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.
- 3715743#52247
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.493
- 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 · 3713505