Molecule card · MolClass #27813
865625
865625: 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
- 865625Antifungal Pump Inhibitors · compound_name865625Mitochondrial Fusion · compound_name
- MolClass ID
- 27813
- InChIKey
- ZONQGLOEXJHIIG-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)C=C(N=C2NCC(C)CN2(c1cccc(c1)Cl))N(C)C3(=O)
- Standard InChI
- InChI=1S/C18H22ClN5O2/c1-4-23-16(25)9-15(22(3)18(23)26)21-17-20-10-12(2)11-24(17)14-7-5-6-13(19)8-14/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1cnc(N=C2NCCCN2c3ccccc3)cc1
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
- 7
- 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
- 68.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.853 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.83
- 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 · 865625
Mitochondrial Fusion
Dataset #19 · 865625