Molecule card · MolClass #28033
49732254
49732254: 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
- 49732254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28033
- InChIKey
- KTVRSRFIBOSILA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCCN(C1)C(=O)CCN2CCCO2)(Cc3cccc(c3)OC)
- Standard InChI
- InChI=1S/C22H32N2O5/c1-3-28-21(26)22(16-18-7-4-8-19(15-18)27-2)10-5-11-23(17-22)20(25)9-13-24-12-6-14-29-24/h4,7-8,15H,3,5-6,9-14,16-17H2,1-2H3
- Stored Murcko scaffold
- O1N(CC[CH]N2CCCC(Cc3ccccc3)C2)CCC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.611
- 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 · 49732254