Structure of molecule 49511

Molecule card · MolClass #49511

24796402

24796402: 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
24796402Mitochondrial Fusion · compound_name
MolClass ID
49511
InChIKey
VOIJXVLWEDAANJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)[N+](=O)[O-])N2CCN(CC2)C(NC(=O)c3cccs3)=S
Standard InChI
InChI=1S/C17H18N4O4S2/c1-25-12-4-5-13(14(11-12)21(23)24)19-6-8-20(9-7-19)17(26)18-16(22)15-3-2-10-27-15/h2-5,10-11H,6-9H2,1H3,(H,18,22,26)
Stored Murcko scaffold
s1cccc1[CH]N[CH]N2CCN(c3ccccc3)CC2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
148.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.933
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 · 24796402