Molecule card · MolClass #34927
22401751
22401751: 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
- 22401751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34927
- InChIKey
- IEZXLCALFMZFLW-GXDHUFHOSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NNC=C3C(=O)NC(=O)N(Cc2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C19H16N4O5/c24-15-9-5-4-8-13(15)17(26)22-20-10-14-16(25)21-19(28)23(18(14)27)11-12-6-2-1-3-7-12/h1-10,20,24H,11H2,(H,22,26)(H,21,25,28)/b14-10+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC=C2[CH]N[CH]N([CH]2)Cc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 22401751