Structure of molecule 36099

Molecule card · MolClass #36099

17514788

17514788: 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
17514788Mitochondrial Fusion · compound_name
MolClass ID
36099
InChIKey
NKSMZDXKRWEVEK-UHFFFAOYSA-O
Canonical SMILES
Cc1ccc(cc1)c3nc(N)s[n+]3(c2ccccc2)
Standard InChI
InChI=1S/C15H13N3S/c1-11-7-9-12(10-8-11)14-17-15(16)19-18(14)13-5-3-2-4-6-13/h2-10,16H,1H3/p+1
Stored Murcko scaffold
n1cs[n+](-c2ccccc2)c1-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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
71.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
268.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.427
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 · 17514788