Molecule card · MolClass #40941
17406990
17406990: 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
- 17406990Mitochondrial Fusion · compound_name
- MolClass ID
- 40941
- InChIKey
- NHCDWPMFWCLWOL-UHFFFAOYSA-N
- Canonical SMILES
- CCc5ccc(c1cc(n2nc(cc2(n1))C(=O)Nc3cnn(c3)Cc4ccccc4(C))C(F)(F)F)s5
- Standard InChI
- InChI=1S/C25H21F3N6OS/c1-3-18-8-9-21(36-18)19-10-22(25(26,27)28)34-23(31-19)11-20(32-34)24(35)30-17-12-29-33(14-17)13-16-7-5-4-6-15(16)2/h4-12,14H,3,13H2,1-2H3,(H,30,35)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]c3nn4ccc(nc4c3)-c5sccc5
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.
- 17386666#43911
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.684
- 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 · 17406990