Structure of molecule 34073

Molecule card · MolClass #34073

17411033

17411033: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17411033Antifungal Pump Inhibitors · compound_name
17411033Mitochondrial Fusion · compound_name
MolClass ID
34073
InChIKey
PIWLNBCXBYMEHW-UHFFFAOYSA-N
Canonical SMILES
Cc1c(C#N)c(ns1)S(=O)(=O)Cc2c(cccc2Cl)Cl
Standard InChI
InChI=1S/C12H8Cl2N2O2S2/c1-7-8(5-15)12(16-19-7)20(17,18)6-9-10(13)3-2-4-11(9)14/h2-4H,6H2,1H3
Stored Murcko scaffold
n1sccc1SCc2ccccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
107.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.243 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.657
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 · 17411033

  • Mitochondrial Fusion

    Dataset #19 · 17411033