Structure of molecule 42001

Molecule card · MolClass #42001

24791365

24791365: 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
24791365Mitochondrial Fusion · compound_name
MolClass ID
42001
InChIKey
ZMCGBCXYLRRARB-UHFFFAOYSA-N
Canonical SMILES
CC(O)C(NS(=O)(=O)c1ccc(cc1)Cl)C(=O)OCc3cc(cc2COCOc23)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H19ClN2O9S/c1-11(23)17(21-32(27,28)16-4-2-14(20)3-5-16)19(24)30-9-13-7-15(22(25)26)6-12-8-29-10-31-18(12)13/h2-7,11,17,21,23H,8-10H2,1H3
Stored Murcko scaffold
O([CH]CNSc1ccccc1)Cc2cccc3c2OCOC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
162.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
486.882 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.202
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 · 24791365