Molecule card · MolClass #33533
24820633
24820633: 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
- 24820633Antifungal Pump Inhibitors · compound_name24820633Mitochondrial Fusion · compound_name
- MolClass ID
- 33533
- InChIKey
- RFVREXNQKMPCGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(CC1CC1)C(=O)N2c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C13H14ClN3O/c1-9-15-16(8-10-5-6-10)13(18)17(9)12-4-2-3-11(14)7-12/h2-4,7,10H,5-6,8H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]N1CC2CC2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 35.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.031
- 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 · 24820633
Mitochondrial Fusion
Dataset #19 · 24820633