Molecule card · MolClass #36607
17503777
17503777: 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
- 17503777Mitochondrial Fusion · compound_name
- MolClass ID
- 36607
- InChIKey
- NIQCHKPMMBEDPW-UHFFFAOYSA-O
- Canonical SMILES
- O=C(Nc1cc[n+](cc1)c3nc4ccccc4(nc3([N-]S(=O)(=O)c2ccccc2)))c5cccs5
- Standard InChI
- InChI=1S/C24H16N5O3S2/c30-24(21-11-6-16-33-21)25-17-12-14-29(15-13-17)23-22(26-19-9-4-5-10-20(19)27-23)28-34(31,32)18-7-2-1-3-8-18/h1-16H/q-1/p+1
- Stored Murcko scaffold
- n1c([N-]Sc2ccccc2)c(nc3ccccc13)-[n+]4ccc(cc4)N[CH]c5sccc5
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
- 7
- 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
- 129.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.442
- 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 · 17503777