Molecule card · MolClass #35390
4262623
4262623: 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
- 4262623Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35390
- InChIKey
- QKFQYRLOTILBBC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc2c(CCCN2(C(=O)C1CCCO1))c3
- Standard InChI
- InChI=1S/C15H19NO2/c1-11-6-7-13-12(10-11)4-2-8-16(13)15(17)14-5-3-9-18-14/h6-7,10,14H,2-5,8-9H2,1H3
- Stored Murcko scaffold
- O1CCCC1[CH]N2c3ccccc3CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 4262623