Structure of molecule 35046

Molecule card · MolClass #35046

17507336

17507336: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17507336Antifungal Pump Inhibitors · compound_name
17507336Mitochondrial Fusion · compound_name
MolClass ID
35046
InChIKey
FAJWYJXYEQZDGW-UHFFFAOYSA-N
Canonical SMILES
COC2(NS(=O)(=O)c1ccc(C)cc1)(c3ccccc3(C(=O)C(=C2Cl)Cl))
Standard InChI
InChI=1S/C18H15Cl2NO4S/c1-11-7-9-12(10-8-11)26(23,24)21-18(25-2)14-6-4-3-5-13(14)16(22)15(19)17(18)20/h3-10,21H,1-2H3
Stored Murcko scaffold
S(NC1C=C[CH]c2ccccc21)c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
80.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.289 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.649
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17507336

  • Mitochondrial Fusion

    Dataset #19 · 17507336