Structure of molecule 39583

Molecule card · MolClass #39583

3711442

3711442: 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
3711442Mitochondrial Fusion · compound_name
MolClass ID
39583
InChIKey
JZOYDXWLXDMGKM-UHFFFAOYSA-N
Canonical SMILES
CSC3=NC=1CCCCC=1C2(CCCCC2)N3
Standard InChI
InChI=1S/C14H22N2S/c1-17-13-15-12-8-4-3-7-11(12)14(16-13)9-5-2-6-10-14/h2-10H2,1H3,(H,15,16)
Stored Murcko scaffold
N1=CNC2(C3=C1CCCC3)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
49.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
250.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.856
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 · 3711442