Molecule card · MolClass #26813
24807398
24807398: 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
- 24807398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26813
- InChIKey
- ISPACVVZRNDVLR-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC2(CC1)(CC(NC=O)c3ccccc3(O2))
- Standard InChI
- InChI=1S/C15H20N2O2/c1-17-8-6-15(7-9-17)10-13(16-11-18)12-4-2-3-5-14(12)19-15/h2-5,11,13H,6-10H2,1H3,(H,16,18)
- Stored Murcko scaffold
- O1c2ccccc2CCC13CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.74
- 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 · 24807398