Molecule card · MolClass #27386
14729975
14729975: 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
- 14729975Antifungal Pump Inhibitors · compound_name14729975Mitochondrial Fusion · compound_name
- MolClass ID
- 27386
- InChIKey
- VSZYPZVSQQFQIS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCN(N=Nc1cccc(c1)Cl)N2
- Standard InChI
- InChI=1S/C9H9ClN4O/c10-7-2-1-3-8(6-7)11-13-14-5-4-9(15)12-14/h1-3,6H,4-5H2,(H,12,15)
- Stored Murcko scaffold
- N(=NN1N[CH]CC1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.467
- 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 · 14729975
Mitochondrial Fusion
Dataset #19 · 14729975