Molecule card · MolClass #35686
17513224
17513224: 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
- 17513224Mitochondrial Fusion · compound_name
- MolClass ID
- 35686
- InChIKey
- APRFEXFDNANUOU-UHFFFAOYSA-N
- Canonical SMILES
- CC3C(c1cccs1)=[N+]([O-])C(C)(C(=O)c2cccs2)N3(O)
- Standard InChI
- InChI=1S/C14H14N2O3S2/c1-9-12(10-5-3-7-20-10)16(19)14(2,15(9)18)13(17)11-6-4-8-21-11/h3-9,18H,1-2H3
- Stored Murcko scaffold
- s1cccc1[CH]C2NCC(=[NH+]2)c3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.151
- 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 · 17513224