Molecule card · MolClass #44967
7965538
7965538: 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
- 7965538Mitochondrial Fusion · compound_name
- MolClass ID
- 44967
- InChIKey
- XTGMQXNJOKCQEV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn3ncc2C(=O)Oc1ccccc1c23)NCC4COc5ccccc5(O4)
- Standard InChI
- InChI=1S/C21H17N3O5/c25-19(22-9-13-12-27-17-7-3-4-8-18(17)28-13)11-24-20-14-5-1-2-6-16(14)29-21(26)15(20)10-23-24/h1-8,10,13H,9,11-12H2,(H,22,25)
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2n1C[CH]NCC4Oc5ccccc5OC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.48
- 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 · 7965538