Molecule card · MolClass #40501
14744047
14744047: 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
- 14744047Mitochondrial Fusion · compound_name
- MolClass ID
- 40501
- InChIKey
- AXTUALYULYOQEW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1ncc(cc1Cl)Cl)Sc3nnc2ccccn23
- Standard InChI
- InChI=1S/C14H11Cl2N5OS/c1-8(13(22)18-12-10(16)6-9(15)7-17-12)23-14-20-19-11-4-2-3-5-21(11)14/h2-8H,1H3,(H,17,18,22)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]Nc3ncccc3
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.
- 3713833#39479
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 97.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.013
- 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 · 14744047