Structure of molecule 51809

Molecule card · MolClass #51809

14727514

14727514: 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
14727514Mitochondrial Fusion · compound_name
MolClass ID
51809
InChIKey
VDSBHYQEGFHJST-UHFFFAOYSA-N
Canonical SMILES
CC(C)N3C(N2OC(=O)N(c1ccc(c(c1)Cl)Cl)C2(=O))C(C)(C)SC3=S
Standard InChI
InChI=1S/C16H17Cl2N3O3S2/c1-8(2)19-12(16(3,4)26-15(19)25)21-13(22)20(14(23)24-21)9-5-6-10(17)11(18)7-9/h5-8,12H,1-4H3
Stored Murcko scaffold
[N]1[CH]SCC1n2ocn(c2)-c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
110.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.709
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 · 14727514