Molecule card · MolClass #30719
24829551
24829551: 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
- 24829551Antifungal Pump Inhibitors · compound_name24829551Mitochondrial Fusion · compound_name
- MolClass ID
- 30719
- InChIKey
- JHSXWROZVJCVMI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C#N)OC(=O)c2c(C)nn(Cc1ccccc1)c2Cl
- Standard InChI
- InChI=1S/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.744 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 24829551
Mitochondrial Fusion
Dataset #19 · 24829551