Molecule card · MolClass #26466
17385944
17385944: 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
- 17385944Antifungal Pump Inhibitors · compound_name17385944Mitochondrial Fusion · compound_name
- MolClass ID
- 26466
- InChIKey
- UJMDZFIVKVALIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=CN=CN2(CNC(=O)c1ccccc1)
- Standard InChI
- InChI=1S/C12H11N3O2/c16-11-6-7-13-8-15(11)9-14-12(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,14,17)
- Stored Murcko scaffold
- N=1C=C[CH]N(C1)CN[CH]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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.955
- 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 · 17385944
Mitochondrial Fusion
Dataset #19 · 17385944