Molecule card · MolClass #44426

859036

859036: 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: 859036Mitochondrial Fusion · compound_name
MolClass ID: 44426
InChIKey: PFIZFTCBEZUINU-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Cc2nc4c(cc2(CO1))c3ncnc(c3s4)N(CCO)CCO)
Standard InChI: InChI=1S/C18H22N4O3S/c1-18(2)8-13-11(9-25-18)7-12-14-15(26-17(12)21-13)16(20-10-19-14)22(3-5-23)4-6-24/h7,10,23-24H,3-6,8-9H2,1-2H3
Stored Murcko scaffold: n1cnc2c(sc3nc4c(cc32)COCC4)c1

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.

1986017#14770
24808555#29489
22403856#38194
24794078#40641
CCN(CC)c1ncnc2c1sc1nc3CC(C)(C)OCc3cc12#151283

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.807; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 859036