Structure of molecule 35672

Molecule card · MolClass #35672

17513997

17513997: 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
17513997Mitochondrial Fusion · compound_name
MolClass ID
35672
InChIKey
NXANSMQWMSOKQV-UHFFFAOYSA-N
Canonical SMILES
Cc1cc[n+](cc1(C))C=3C(=O)c4ccccc4(C(=O)C=3([N-]S(=O)(=O)c2cccs2))
Standard InChI
InChI=1S/C21H16N2O4S2/c1-13-9-10-23(12-14(13)2)19-18(22-29(26,27)17-8-5-11-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-12H,1-2H3
Stored Murcko scaffold
[N-](Sc1sccc1)c2cc3ccccc3cc2-[n+]4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
108.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.038
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 · 17513997