Molecule card · MolClass #33841
24783965
24783965: 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
- 24783965Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33841
- InChIKey
- GEBRCWZLWQDTQY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(CC1CCC(=O)N1)Cc2nc(oc2(C))c3ccoc3
- Standard InChI
- InChI=1S/C17H23N3O3/c1-11(2)20(8-14-4-5-16(21)18-14)9-15-12(3)23-17(19-15)13-6-7-22-10-13/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,18,21)
- Stored Murcko scaffold
- n1c(occ1CNCC2N[CH]CC2)-c3cocc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.119
- 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 · 24783965