Structure of molecule 47007

Molecule card · MolClass #47007

24791335

24791335: 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
24791335Mitochondrial Fusion · compound_name
MolClass ID
47007
InChIKey
WBNVGVTYQBOUQG-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2c(C)c1C(=O)N3C=C(C=C(C3(=Nc1s2))SCCC(=O)O)C(=O)c4cc(ccc4(O))OC
Standard InChI
InChI=1S/C25H22N2O8S2/c1-4-35-25(33)21-12(2)19-23(37-21)26-22-17(36-8-7-18(29)30)9-13(11-27(22)24(19)32)20(31)15-10-14(34-3)5-6-16(15)28/h5-6,9-11,28H,4,7-8H2,1-3H3,(H,29,30)
Stored Murcko scaffold
N=1c2sccc2[CH]N3C=C(C=CC13)[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
196.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
542.584 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.659
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24791335