Molecule card · MolClass #28392
4250890
4250890: 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
- 4250890Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28392
- InChIKey
- BBELXVNTJQMTQU-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)CCN2C(=O)Oc1ccccc12)C3(C)
- Standard InChI
- InChI=1S/C18H24N2O3/c1-12-6-5-7-14(13(12)2)19-17(21)10-11-20-15-8-3-4-9-16(15)23-18(20)22/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)CC[CH]NC3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.096
- 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 · 4250890