Molecule card · MolClass #26401
49640700
49640700: 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
- 49640700Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26401
- InChIKey
- NLKVUWURUUEGKV-UHFFFAOYSA-N
- Canonical SMILES
- CN3CC(C#N)C2(O)(C(CCc1ccccc12)C3)
- Standard InChI
- InChI=1S/C15H18N2O/c1-17-9-12-7-6-11-4-2-3-5-14(11)15(12,18)13(8-16)10-17/h2-5,12-13,18H,6-7,9-10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3CNCCC23
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.812
- 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 · 49640700