Molecule card · MolClass #52137

4251950

4251950: 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: 4251950Mitochondrial Fusion · compound_name
MolClass ID: 52137
InChIKey: JISYKQOIPBDUIP-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4nc(NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c2c(C)nn(C)c2(C))sc4(c3)
Standard InChI: InChI=1S/C23H25N5O4S2/c1-14-6-8-17(9-7-14)28(34(30,31)22-15(2)26-27(4)16(22)3)13-21(29)25-23-24-19-11-10-18(32-5)12-20(19)33-23/h6-12H,13H2,1-5H3,(H,24,25,29)
Stored Murcko scaffold: n1cc(SN(c2ccccc2)C[CH]Nc3nc4ccccc4s3)c[nH]1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.224; 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 · 4251950