Molecule card · MolClass #27614
22409800
22409800: 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
- 22409800Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27614
- InChIKey
- IRYCSUZJXRBQHE-UHFFFAOYSA-O
- Canonical SMILES
- CC(C)c1ccc(cc1)[n+]3c(C)cc(C)c2C(=O)NC(=O)Nc23
- Standard InChI
- InChI=1S/C18H19N3O2/c1-10(2)13-5-7-14(8-6-13)21-12(4)9-11(3)15-16(21)19-18(23)20-17(15)22/h5-10H,1-4H3,(H,20,22,23)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)-[n+]2cccc3[CH]N[CH]Nc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.347
- 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 · 22409800