Molecule card · MolClass #26546
17402423
17402423: 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
- 17402423Antifungal Pump Inhibitors · compound_name17402423Mitochondrial Fusion · compound_name
- MolClass ID
- 26546
- InChIKey
- XHMFDOIXIIEIIC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2N=CC(=C(C2(=O))Cl)N(C)n3cccc3
- Standard InChI
- InChI=1S/C16H15ClN4O2/c1-19(20-9-3-4-10-20)14-11-18-21(16(22)15(14)17)12-5-7-13(23-2)8-6-12/h3-11H,1-2H3
- Stored Murcko scaffold
- N1=CC(=C[CH]N1c2ccccc2)Nn3cccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.769 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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 · 17402423
Mitochondrial Fusion
Dataset #19 · 17402423