Molecule card · MolClass #26341
26670988
26670988: 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
- 26670988Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26341
- InChIKey
- JOJTWACERFPBQZ-RIYZIHGNSA-N
- Canonical SMILES
- CN3C(=O)N(C)C2C3(NC(=O)N2(N=Cc1ccccc1))
- Standard InChI
- InChI=1S/C13H15N5O2/c1-16-10-11(17(2)13(16)20)18(12(19)15-10)14-8-9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,15,19)/b14-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]NC3[N][CH][N]C23
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.163
- 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 · 26670988