Molecule card · MolClass #34076
14727446
14727446: 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
- 14727446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34076
- InChIKey
- ZTQOSHKVUPVEBA-PCLIKHOPSA-N
- Canonical SMILES
- Cc4ccc(C=NNC(=O)C=1CC(NN=1)(c2ccccc2)c3ccccc3)c(O)c4
- Standard InChI
- InChI=1S/C24H22N4O2/c1-17-12-13-18(22(29)14-17)16-25-27-23(30)21-15-24(28-26-21,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,16,28-29H,15H2,1H3,(H,27,30)/b25-16+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C2=NNC(c3ccccc3)(c4ccccc4)C2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.273
- 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 · 14727446