Molecule card · MolClass #42202

860364

860364: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 860364Mitochondrial Fusion · compound_name
MolClass ID: 42202
InChIKey: OGDJSFCPWSUYOZ-UHFFFAOYSA-N
Canonical SMILES: CCCC1Cc2c(CO1)sc3ncnc(N)c23
Standard InChI: InChI=1S/C12H15N3OS/c1-2-3-7-4-8-9(5-16-7)17-12-10(8)11(13)14-6-15-12/h6-7H,2-5H2,1H3,(H2,13,14,15)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCOC3

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.

1946390#14768
1941849#15054
860801#26752
26658951#28743
4262070#33098
17512470#33169
49648016#33574
COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151239
CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1C#151273
CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC#151274
CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1#151285
CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.221; 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 · 860364