Molecule card · MolClass #29374
26728097
26728097: 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
- 26728097Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29374
- InChIKey
- ZJPDKPZNTSCQPB-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=CN(c1ccccc1)C2(=O))C(=N)NOC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C19H16N4O4/c1-22-17(24)15(12-23(19(22)26)14-10-6-3-7-11-14)16(20)21-27-18(25)13-8-4-2-5-9-13/h2-12H,1H3,(H2,20,21)
- Stored Murcko scaffold
- [N]1[CH]C([CH]NO[CH]c2ccccc2)=CN([CH]1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.245
- 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 · 26728097