Molecule card · MolClass #28887
7976650
7976650: 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
- 7976650Antifungal Pump Inhibitors · compound_name7976650Mitochondrial Fusion · compound_name
- MolClass ID
- 28887
- InChIKey
- XKFLHIPYARHWER-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CC(=N)Nn1cnnc1)cc2Cl
- Standard InChI
- InChI=1S/C11H12ClN5O/c1-18-10-3-2-8(4-9(10)12)5-11(13)16-17-6-14-15-7-17/h2-4,6-7H,5H2,1H3,(H2,13,16)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]Cc2ccccc2
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.
- 7977329#42084
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.699 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.128
- 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 · 7976650
Mitochondrial Fusion
Dataset #19 · 7976650