Molecule card · MolClass #47234
4247378
4247378: 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
- 4247378Mitochondrial Fusion · compound_name
- MolClass ID
- 47234
- InChIKey
- VTZCSWYSRCICMB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)N(CN2CCCC2(=O))c3cc(C)on3
- Standard InChI
- InChI=1S/C17H19N3O4/c1-12-9-15(18-24-12)20(11-19-8-4-7-16(19)21)17(22)13-5-3-6-14(10-13)23-2/h3,5-6,9-10H,4,7-8,11H2,1-2H3
- Stored Murcko scaffold
- n1occc1N([CH]c2ccccc2)CN3[CH]CCC3
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.
- 4250934#47357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.09
- 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 · 4247378