Molecule card · MolClass #49113
24824552
24824552: 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
- 24824552Mitochondrial Fusion · compound_name
- MolClass ID
- 49113
- InChIKey
- HRGXNVAXDCCHTJ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)Cc2ccc(c(c2)[N+](=O)[O-])Sc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)c2ccc(cc2)CN3CCNCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 24824552