Molecule card · MolClass #26927
24802826
24802826: 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
- 24802826Antifungal Pump Inhibitors · compound_name24802826Mitochondrial Fusion · compound_name
- MolClass ID
- 26927
- InChIKey
- MKMDCEXRIPLNGJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN(N1)c2ccccc2
- Standard InChI
- InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]N2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 160.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.191
- 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 · 24802826
Mitochondrial Fusion
Dataset #19 · 24802826