Molecule card · MolClass #49000
24828894
24828894: 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
- 24828894Mitochondrial Fusion · compound_name
- MolClass ID
- 49000
- InChIKey
- XRUVIUMNXHNTRP-LFIBNONCSA-N
- Canonical SMILES
- Cc1ccc(o1)C(C)=NNC(NC2CCCCC2)=S
- Standard InChI
- InChI=1S/C14H21N3OS/c1-10-8-9-13(18-10)11(2)16-17-14(19)15-12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3,(H2,15,17,19)/b16-11+
- Stored Murcko scaffold
- N(=Cc1occc1)N[CH]NC2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.743
- 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 · 24828894