Structure of molecule 41823

Molecule card · MolClass #41823

17410113

17410113: 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
17410113Mitochondrial Fusion · compound_name
MolClass ID
41823
InChIKey
NULZJQIIBCPXEW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)NNC(=O)C4Cc3c(ccc2ccccc23)O4
Standard InChI
InChI=1S/C20H18N2O5S/c1-26-14-7-9-15(10-8-14)28(24,25)22-21-20(23)19-12-17-16-5-3-2-4-13(16)6-11-18(17)27-19/h2-11,19,22H,12H2,1H3,(H,21,23)
Stored Murcko scaffold
O1c2ccc3ccccc3c2CC1[CH]NNSc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
102.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.662
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 · 17410113