Molecule card · MolClass #40741

24780560

24780560: 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: 24780560Mitochondrial Fusion · compound_name
MolClass ID: 40741
InChIKey: NXIQXVHLXVZLII-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4(CCSC)(NC(c1ccc(O)c(c1)OC)C3C(=O)N(c2ccc(C)cc2)C(=O)C34)
Standard InChI: InChI=1S/C25H28N2O6S/c1-14-5-8-16(9-6-14)27-22(29)19-20(23(27)30)25(11-12-34-4,24(31)33-3)26-21(19)15-7-10-17(28)18(13-15)32-2/h5-10,13,19-21,26,28H,11-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
49643157#32907
7964704#39824
853338#40565
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147
847374#48439

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.26; 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 · 24780560