Molecule card · MolClass #45181
24815859
24815859: 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
- 24815859Mitochondrial Fusion · compound_name
- MolClass ID
- 45181
- InChIKey
- ARVAVVGHIBBZQB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=C(C)N(C)C(NC1c3c(ccc2ccccc23)OC)=S
- Standard InChI
- InChI=1S/C19H20N2O3S/c1-11-15(18(22)24-4)17(20-19(25)21(11)2)16-13-8-6-5-7-12(13)9-10-14(16)23-3/h5-10,17H,1-4H3,(H,20,25)
- Stored Murcko scaffold
- [N]1C=CC(N[CH]1)c2cccc3ccccc32
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.
- 24815858#46959
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.018
- 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 · 24815859