Molecule card · MolClass #47715
17514328
17514328: 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
- 17514328Mitochondrial Fusion · compound_name
- MolClass ID
- 47715
- InChIKey
- PGHALHMYKSQSBZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H27N5O7S/c1-3-21(4-2)10-9-19-17(24)18(25)20-13-16-22(11-12-30-16)31(28,29)15-7-5-14(6-8-15)23(26)27/h5-8,16H,3-4,9-13H2,1-2H3,(H,19,24)(H,20,25)
- Stored Murcko scaffold
- O1CN(Sc2ccccc2)CC1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.157
- 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 · 17514328