Molecule card · MolClass #46863

14724202

14724202: 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: 14724202Mitochondrial Fusion · compound_name
MolClass ID: 46863
InChIKey: YMPZQZIFBHBCIN-FYJGNVAPSA-N
Canonical SMILES: COc1ccc(cc1)C=Nc3c(nc2n3(CCS2))c4ccc(cc4)OC
Standard InChI: InChI=1S/C20H19N3O2S/c1-24-16-7-3-14(4-8-16)13-21-19-18(22-20-23(19)11-12-26-20)15-5-9-17(25-2)10-6-15/h3-10,13H,11-12H2,1-2H3/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3SCCn32)-c4ccccc4

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.

790545#10691
14740891#43928

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.363; 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 · 14724202