Molecule card · MolClass #35310
14730477
14730477: 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
- 14730477Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35310
- InChIKey
- IPXCLVGMBFZCFD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N=C(NC(=O)c1ccccc1)Nc2nc3ccccc3(o2))c4ccccc4
- Standard InChI
- InChI=1S/C22H16N4O3/c27-19(15-9-3-1-4-10-15)24-21(25-20(28)16-11-5-2-6-12-16)26-22-23-17-13-7-8-14-18(17)29-22/h1-14H,(H2,23,24,25,26,27,28)
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C(N[CH]c2ccccc2)Nc3nc4ccccc4o3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.332
- 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 · 14730477