Molecule card · MolClass #30073
49671295
49671295: 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
- 49671295Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30073
- InChIKey
- KEBHIQKJXPZASJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(NC(=O)N(CN1CCOCC1)C2(=O))(c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C15H18ClN3O3/c1-15(11-2-4-12(16)5-3-11)13(20)19(14(21)17-15)10-18-6-8-22-9-7-18/h2-5H,6-10H2,1H3,(H,17,21)
- Stored Murcko scaffold
- O1CCN(CN2[CH]NC([CH]2)c3ccccc3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.554
- 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 · 49671295