Molecule card · MolClass #42813
17506731
17506731: 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
- 17506731Mitochondrial Fusion · compound_name
- MolClass ID
- 42813
- InChIKey
- BHTGFUWVWVMWPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1Nc3cccc2cccc(NC1(=O))c23)Nc4ccccc4
- Standard InChI
- InChI=1S/C20H17N3O2/c24-18(21-14-8-2-1-3-9-14)12-17-20(25)23-16-11-5-7-13-6-4-10-15(22-17)19(13)16/h1-11,17,22H,12H2,(H,21,24)(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]Nc3cccc4cccc(N2)c43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.507
- 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 · 17506731