Molecule card · MolClass #29641
850702
850702: 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
- 850702Antifungal Pump Inhibitors · compound_name850702Mitochondrial Fusion · compound_name
- MolClass ID
- 29641
- InChIKey
- JRZRHTCVDUBSLD-BOPFTXTBSA-N
- Canonical SMILES
- CN2C(=CC(=O)Nc1cccnc1)c3ccccc3(CC2(C)(C))
- Standard InChI
- InChI=1S/C19H21N3O/c1-19(2)12-14-7-4-5-9-16(14)17(22(19)3)11-18(23)21-15-8-6-10-20-13-15/h4-11,13H,12H2,1-3H3,(H,21,23)/b17-11-
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C=C2NCCc3ccccc23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.39
- 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 · 850702
Mitochondrial Fusion
Dataset #19 · 850702