Molecule card · MolClass #47013
24816796
24816796: 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
- 24816796Mitochondrial Fusion · compound_name
- MolClass ID
- 47013
- InChIKey
- HHIPKVYUCADGNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(OC(=O)c1ccc2ccccc2(c1))c(c(O)n3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12N2O5/c1-10-8-14(15(19(22)23)16(20)18-10)24-17(21)13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1ccc(O[CH]c2ccc3ccccc3c2)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
- 3
- 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
- 102.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.925
- 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 · 24816796