Molecule card · MolClass #27651
857846
857846: 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
- 857846Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27651
- InChIKey
- JELKXMQISFGPPJ-OAHLLOKOSA-N
- Canonical SMILES
- Cc1ccc2c(c1)C(C)(C)C3(C)(NC(=O)CCN23)
- Standard InChI
- InChI=1S/C15H20N2O/c1-10-5-6-12-11(9-10)14(2,3)15(4)16-13(18)7-8-17(12)15/h5-6,9H,7-8H2,1-4H3,(H,16,18)/t15-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)N3CC[CH]NC3C2
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
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.839
- 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 · 857846