Molecule card · MolClass #28726
26661006
26661006: 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
- 26661006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28726
- InChIKey
- CJHKLIXWKCUJHP-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)C2(NC(=O)c1ccccc1N2(C))(c3ccccc34)
- Standard InChI
- InChI=1S/C17H15N3O2/c1-19-14-10-6-4-8-12(14)17(16(19)22)18-15(21)11-7-3-5-9-13(11)20(17)2/h3-10H,1-2H3,(H,18,21)
- Stored Murcko scaffold
- [N]1[CH]C2(N[CH]c3ccccc3N2)c4ccccc14
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.
- 24806658#27616
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.636
- 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 · 26661006