Molecule card · MolClass #44912
4247519
4247519: 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
- 4247519Mitochondrial Fusion · compound_name
- MolClass ID
- 44912
- InChIKey
- VMBDWBDYZDWTQT-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4C(=O)N(C)C(c1cccs1)C(C(=O)N2CCOCC2)c4(cc3(OC))
- Standard InChI
- InChI=1S/C21H24N2O5S/c1-22-19(17-5-4-10-29-17)18(21(25)23-6-8-28-9-7-23)13-11-15(26-2)16(27-3)12-14(13)20(22)24/h4-5,10-12,18-19H,6-9H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2C([CH]N3CCOCC3)C1c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.546
- 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 · 4247519