Structure of molecule 51299

Molecule card · MolClass #51299

17385708

17385708: 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
17385708Mitochondrial Fusion · compound_name
MolClass ID
51299
InChIKey
HNEJUHOFYMZIQN-UHFFFAOYSA-N
Canonical SMILES
COc3cc5c(cc3(NC(Nc2cccc1ccccc12)=S))oc4ccccc45
Standard InChI
InChI=1S/C24H18N2O2S/c1-27-23-13-18-17-10-4-5-12-21(17)28-22(18)14-20(23)26-24(29)25-19-11-6-8-15-7-2-3-9-16(15)19/h2-14H,1H3,(H2,25,26,29)
Stored Murcko scaffold
o1c2ccccc2c3ccc(cc13)N[CH]Nc4cccc5ccccc54

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
78.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.479 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.837
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 · 17385708