Molecule card · MolClass #37321
22412948
22412948: 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
- 22412948Mitochondrial Fusion · compound_name
- MolClass ID
- 37321
- InChIKey
- VCRCMBDSDSYJIU-VAWYXSNFSA-N
- Canonical SMILES
- CNC2=CC=CC=C(C(=O)C=Cc1ccccc1(OC))C2(=O)
- Standard InChI
- InChI=1S/C18H17NO3/c1-19-15-9-5-4-8-14(18(15)21)16(20)12-11-13-7-3-6-10-17(13)22-2/h3-12H,1-2H3,(H,19,21)/b12-11+
- Stored Murcko scaffold
- C=1C=CC=C([CH]C1)[CH]C=Cc2ccccc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 22412948