Structure of molecule 45160

Molecule card · MolClass #45160

24830944

24830944: 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
24830944Mitochondrial Fusion · compound_name
MolClass ID
45160
InChIKey
JSTXNRVQZJJKLB-UHFFFAOYSA-N
Canonical SMILES
CC13(CCC(=O)N3(C(CS1)C(=O)OCC(=O)Nc2ccc(c(c2)Cl)Cl))
Standard InChI
InChI=1S/C16H16Cl2N2O4S/c1-16-5-4-14(22)20(16)12(8-25-16)15(23)24-7-13(21)19-9-2-3-10(17)11(18)6-9/h2-3,6,12H,4-5,7-8H2,1H3,(H,19,21)
Stored Murcko scaffold
O([CH]C1N2[CH]CCC2SC1)C[CH]Nc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
101.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.475
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 · 24830944