Molecule card · MolClass #40670

14725311

14725311: 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: 14725311Mitochondrial Fusion · compound_name
MolClass ID: 40670
InChIKey: LMKVCTSTEZHCDR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C2NC(=O)C4=C(N2)N(c3ccccc3)C(=S)S4
Standard InChI: InChI=1S/C18H15N3O2S2/c1-23-13-9-7-11(8-10-13)15-19-16-14(17(22)20-15)25-18(24)21(16)12-5-3-2-4-6-12/h2-10,15,19H,1H3,(H,20,22)
Stored Murcko scaffold: S1[CH]N(c2ccccc2)C=3NC(N[CH]C13)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.

1529447#16467
858303#40877

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 14725311