Molecule card · MolClass #48044
7969432
7969432: 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
- 7969432Mitochondrial Fusion · compound_name
- MolClass ID
- 48044
- InChIKey
- PUEUBPOKIDQUMK-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)c3cc(C(=O)Nc1ccc2OCCOc2(c1))n(C)c3c4ccccc45
- Standard InChI
- InChI=1S/C22H19N3O4/c1-24-17(21(26)23-13-7-8-18-19(11-13)29-10-9-28-18)12-15-20(24)14-5-3-4-6-16(14)25(2)22(15)27/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1cc2cc([CH]Nc3ccc4OCCOc4c3)[nH]c2c5ccccc15
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.58
- 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 · 7969432