Molecule card · MolClass #41047
14746461
14746461: 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
- 14746461Mitochondrial Fusion · compound_name
- MolClass ID
- 41047
- InChIKey
- AIMWEBWUEILSCH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2CN=C(NC2=S)c3ccccc3
- Standard InChI
- InChI=1S/C16H15N3S/c1-12-7-9-14(10-8-12)19-11-17-15(18-16(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- N1=C(N[CH]N(c2ccccc2)C1)c3ccccc3
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.
- 14736349#41117
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.912
- 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 · 14746461