Molecule card · MolClass #30950
14725186
14725186: 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
- 14725186Antifungal Pump Inhibitors · compound_name14725186Mitochondrial Fusion · compound_name
- MolClass ID
- 30950
- InChIKey
- HVTKMMYIUYGONQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NC(=O)C(N=Nc1ccccc1)N2c3ccccc3
- Standard InChI
- InChI=1S/C16H14N4O/c1-12-17-16(21)15(19-18-13-8-4-2-5-9-13)20(12)14-10-6-3-7-11-14/h2-11,15H,1H3
- Stored Murcko scaffold
- N1=CN(c2ccccc2)C(N=Nc3ccccc3)[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.201
- 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 · 14725186
Mitochondrial Fusion
Dataset #19 · 14725186