Structure of molecule 51447

Molecule card · MolClass #51447

14743497

14743497: 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
14743497Mitochondrial Fusion · compound_name
MolClass ID
51447
InChIKey
HCGNOTZYOUMEJE-UHFFFAOYSA-N
Canonical SMILES
CCCSc3nc(NCc1ccco1)c4c2CC(C)(C)OCc2sc4(n3)
Standard InChI
InChI=1S/C19H23N3O2S2/c1-4-8-25-18-21-16(20-10-12-6-5-7-23-12)15-13-9-19(2,3)24-11-14(13)26-17(15)22-18/h5-7H,4,8-11H2,1-3H3,(H,20,21,22)
Stored Murcko scaffold
n1cnc(NCc2occc2)c3c1sc4c3CCOC4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
113.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.128
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 · 14743497