Molecule card · MolClass #33105
865425
865425: 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
- 865425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33105
- InChIKey
- ZVWGTYICLOZWTC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(CCN1C(=O)CCC1(=O))C2CCOC(C)(C)C2
- Standard InChI
- InChI=1S/C17H29NO3/c1-12(2)14(13-8-10-21-17(3,4)11-13)7-9-18-15(19)5-6-16(18)20/h12-14H,5-11H2,1-4H3
- Stored Murcko scaffold
- O1CCC(CC1)CCCN2[CH]CC[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.898
- 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 · 865425