Molecule card · MolClass #38338
17505952
17505952: 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
- 17505952Mitochondrial Fusion · compound_name
- MolClass ID
- 38338
- InChIKey
- UACBAMUAGHZUFG-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CNC(N(C1)c2ccccc2(OCC))=S
- Standard InChI
- InChI=1S/C14H21N3OS/c1-3-9-16-10-15-14(19)17(11-16)12-7-5-6-8-13(12)18-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,15,19)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NCNC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.41
- 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 · 17505952