Structure of molecule 42878

Molecule card · MolClass #42878

7976530

7976530: 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
7976530Mitochondrial Fusion · compound_name
MolClass ID
42878
InChIKey
IGSSVRJHGXDYBF-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C2CN1C(=O)C3=C(N=C1S2)c4ccccc4(CC3(C)(C))
Standard InChI
InChI=1S/C19H20N2O3S/c1-4-24-17(23)13-10-21-16(22)14-15(20-18(21)25-13)12-8-6-5-7-11(12)9-19(14,2)3/h5-8,13H,4,9-10H2,1-3H3
Stored Murcko scaffold
N1=C2SCCN2[CH]C3=C1c4ccccc4CC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.693
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 · 7976530