Molecule card · MolClass #50407
17512675
17512675: 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
- 17512675Mitochondrial Fusion · compound_name
- MolClass ID
- 50407
- InChIKey
- RRWNGHNOEYOFFB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)NCc4nc2ccccc2n4(CCOc3ccccc3)
- Standard InChI
- InChI=1S/C22H21N3O/c1-3-9-18(10-4-1)23-17-22-24-20-13-7-8-14-21(20)25(22)15-16-26-19-11-5-2-6-12-19/h1-14,23H,15-17H2
- Stored Murcko scaffold
- n1c2ccccc2n(c1CNc3ccccc3)CCOc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.714
- 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 · 17512675