Molecule card · MolClass #40788
4241659
4241659: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4241659Mitochondrial Fusion · compound_name
- MolClass ID
- 40788
- InChIKey
- JULQJLWVTJZKEC-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1N2C(=O)c4cc3C(=O)N5C=CC=CC5(=Nc3n4(C))
- Standard InChI
- InChI=1S/C21H18N4O2/c1-13-11-14-7-3-4-8-16(14)25(13)21(27)17-12-15-19(23(17)2)22-18-9-5-6-10-24(18)20(15)26/h3-10,12-13H,11H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc([CH]N4c5ccccc5CC4)[nH]c13
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.
- 4243852#40215
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.473
- 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.
Mitochondrial Fusion
Dataset #19 · 4241659