Molecule card · MolClass #44917
17516801
17516801: 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
- 17516801Mitochondrial Fusion · compound_name
- MolClass ID
- 44917
- InChIKey
- PDNVXICSFOPFRQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc(NC1CCCCC1)s2)NN4C(=O)NC3(CCCCC3)C4(=O)
- Standard InChI
- InChI=1S/C18H26N6O3S2/c25-13(23-24-14(26)18(20-16(24)27)9-5-2-6-10-18)11-28-17-22-21-15(29-17)19-12-7-3-1-4-8-12/h12H,1-11H2,(H,19,21)(H,20,27)(H,23,25)
- Stored Murcko scaffold
- n1nc(sc1SC[CH]NN2[CH]NC3([CH]2)CCCCC3)NC4CCCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 169.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.041
- 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 · 17516801