Molecule card · MolClass #46517
14731513
14731513: 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
- 14731513Mitochondrial Fusion · compound_name
- MolClass ID
- 46517
- InChIKey
- IBTFXINCHABEJP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(=O)N(Cc1ccco1)C(N2)=S
- Standard InChI
- InChI=1S/C9H8N2O3S/c12-7-4-8(13)11(9(15)10-7)5-6-2-1-3-14-6/h1-3H,4-5H2,(H,10,12,15)
- Stored Murcko scaffold
- o1cccc1CN2[CH]N[CH]C[CH]2
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.
- 4260569#46558
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.829
- 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 · 14731513