Molecule card · MolClass #48235
17413621
17413621: 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
- 17413621Mitochondrial Fusion · compound_name
- MolClass ID
- 48235
- InChIKey
- BDRNQFGOYQDAOI-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(NNC(=O)c1ccccc1)C(=O)N2c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C19H17N3O5/c23-17-11-14(20-21-18(24)12-4-2-1-3-5-12)19(25)22(17)13-6-7-15-16(10-13)27-9-8-26-15/h1-7,10,14,20H,8-9,11H2,(H,21,24)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)N3[CH]CC([CH]3)NN[CH]c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.486
- 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 · 17413621