Structure of molecule 27482

Molecule card · MolClass #27482

17409819

17409819: 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
17409819Antifungal Pump Inhibitors · compound_name
17409819Mitochondrial Fusion · compound_name
MolClass ID
27482
InChIKey
NSNZZTVUYQKEMX-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)n3ccc2cccnc23
Standard InChI
InChI=1S/C14H12N2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2-10H,1H3
Stored Murcko scaffold
n1cccc2ccn(Sc3ccccc3)c12

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
60.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
272.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.439
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 · 17409819

  • Mitochondrial Fusion

    Dataset #19 · 17409819