Molecule card · MolClass #28015
865115
865115: 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
- 865115Antifungal Pump Inhibitors · compound_name865115Mitochondrial Fusion · compound_name
- MolClass ID
- 28015
- InChIKey
- RSKJSFRXAAQKPZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C3C(C#N)=C(N)OC=2C=C(C)N(Cc1ccccn1)C(=O)C=23
- Standard InChI
- InChI=1S/C19H20N4O2/c1-11(2)16-14(9-20)18(21)25-15-8-12(3)23(19(24)17(15)16)10-13-6-4-5-7-22-13/h4-8,11,16H,10,21H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1CN2C=CC=3OC=CCC3[CH]2
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
- 6
- 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
- 92.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.805
- 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 · 865115
Mitochondrial Fusion
Dataset #19 · 865115