Molecule card · MolClass #29750
14743206
14743206: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14743206Antifungal Pump Inhibitors · compound_name14743206Mitochondrial Fusion · compound_name
- MolClass ID
- 29750
- InChIKey
- YDMKVEVQVPPGCE-PCIKRKQGSA-N
- Canonical SMILES
- Cc3cc(O)nc(N=NC(=NNc1ccccc1(C))c2ccccc2)n3
- Standard InChI
- InChI=1S/C19H18N6O/c1-13-8-6-7-11-16(13)22-23-18(15-9-4-3-5-10-15)24-25-19-20-14(2)12-17(26)21-19/h3-12,22H,1-2H3,(H,20,21,26)/b23-18+,25-24?
- Stored Murcko scaffold
- N(=NC(=NNc1ccccc1)c2ccccc2)c3ncccn3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.082
- 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 · 14743206
Mitochondrial Fusion
Dataset #19 · 14743206