Structure of molecule 43042

Molecule card · MolClass #43042

4258858

4258858: 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
4258858Mitochondrial Fusion · compound_name
MolClass ID
43042
InChIKey
DKCLEHZJYQYLJP-UHFFFAOYSA-N
Canonical SMILES
Cc4nn(c1ccccc1)c5NC(=O)CSC(c2ccc3OCOc3(c2))c45
Standard InChI
InChI=1S/C20H17N3O3S/c1-12-18-19(13-7-8-15-16(9-13)26-11-25-15)27-10-17(24)21-20(18)23(22-12)14-5-3-2-4-6-14/h2-9,19H,10-11H2,1H3,(H,21,24)
Stored Murcko scaffold
n1cc2c(N[CH]CSC2c3ccc4OCOc4c3)n1-c5ccccc5

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
90.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.196
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 · 4258858