Molecule card · MolClass #44719
17415966
17415966: 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
- 17415966Mitochondrial Fusion · compound_name
- MolClass ID
- 44719
- InChIKey
- PEFBDWNRLGOSPE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(C2CCCCC2)c3ncnc(N)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H21N5O2/c1-12-7-9-14(10-8-12)21(13-5-3-2-4-6-13)17-15(22(23)24)16(18)19-11-20-17/h7-11,13H,2-6H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- n1cnc(cc1)N(c2ccccc2)C3CCCCC3
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.
- 17413385#42640
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.158
- 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 · 17415966