Molecule card · MolClass #50679
17504545
17504545: 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
- 17504545Mitochondrial Fusion · compound_name
- MolClass ID
- 50679
- InChIKey
- ZTRBOBVGGNZMJG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC1)c4ccc5NC(c2ccccc2)C6C3CCC(C3)C6(c5(c4))
- Standard InChI
- InChI=1S/C24H26N2O/c27-24(25-18-9-10-18)17-8-11-20-19(13-17)21-15-6-7-16(12-15)22(21)23(26-20)14-4-2-1-3-5-14/h1-5,8,11,13,15-16,18,21-23,26H,6-7,9-10,12H2,(H,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccc([CH]NC4CC4)cc3C5C6CCC(C6)C25
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.339
- 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 · 17504545