Molecule card · MolClass #47040
7966380
7966380: 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
- 7966380Mitochondrial Fusion · compound_name
- MolClass ID
- 47040
- InChIKey
- VKLOLSDYTTWNPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(c1ccco1)n(CC(=O)NCCCc2ccccc2)n3
- Standard InChI
- InChI=1S/C19H21N3O2/c1-15-13-17(18-10-6-12-24-18)22(21-15)14-19(23)20-11-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,12-13H,5,9,11,14H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1ccc(-c2occc2)n1C[CH]NCCCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 7966380