Molecule card · MolClass #29151
4243777
4243777: 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
- 4243777Antifungal Pump Inhibitors · compound_name4243777Mitochondrial Fusion · compound_name
- MolClass ID
- 29151
- InChIKey
- AMINHRURAIRYTM-PLRJNAJWSA-N
- Canonical SMILES
- CCN2NC(=O)C(C=C2(c1ccc(cc1)Cl))=NC4=C(C)N(C)N(c3ccccc3)C4(=O)
- Standard InChI
- InChI=1S/C23H22ClN5O2/c1-4-28-20(16-10-12-17(24)13-11-16)14-19(22(30)26-28)25-21-15(2)27(3)29(23(21)31)18-8-6-5-7-9-18/h5-14H,4H2,1-3H3,(H,26,30)/b25-19-
- Stored Murcko scaffold
- N(=C1[CH]NNC(=C1)c2ccccc2)C3=CNN([CH]3)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.907 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 4243777
Mitochondrial Fusion
Dataset #19 · 4243777