Structure of molecule 37852

Molecule card · MolClass #37852

14728400

14728400: 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
14728400Mitochondrial Fusion · compound_name
MolClass ID
37852
InChIKey
ANFJHWXPFQOHQT-UHFFFAOYSA-N
Canonical SMILES
CC1CCC3(CC1)(C(Nc2cccc(c2)Cl)=NC(N3(CC#N))=S)
Standard InChI
InChI=1S/C17H19ClN4S/c1-12-5-7-17(8-6-12)15(21-16(23)22(17)10-9-19)20-14-4-2-3-13(18)11-14/h2-4,11-12H,5-8,10H2,1H3,(H,20,21,23)
Stored Murcko scaffold
N=1[CH][N]C2(C1Nc3ccccc3)CCCCC2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
83.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.879 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.682
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14728400