Molecule card · MolClass #40220
14745521
14745521: 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
- 14745521Mitochondrial Fusion · compound_name
- MolClass ID
- 40220
- InChIKey
- VRFZJZCHENEQMS-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN=C(N(N)C1(=O))SCC(=O)NCC2CCCCC2
- Standard InChI
- InChI=1S/C13H21N5O2S/c1-9-12(20)18(14)13(17-16-9)21-8-11(19)15-7-10-5-3-2-4-6-10/h10H,2-8,14H2,1H3,(H,15,19)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]NCC2CCCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.727
- 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 · 14745521