Structure of molecule 29523

Molecule card · MolClass #29523

17416060

17416060: 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
17416060Antifungal Pump Inhibitors · compound_name
MolClass ID
29523
InChIKey
FKLKQOBTXZLDQU-UHFFFAOYSA-O
Canonical SMILES
Cc2[n+]csc2(CCOC(=O)c1cccc(c1)[N+](=O)[O-])
Standard InChI
InChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)5-6-19-13(16)10-3-2-4-11(7-10)15(17)18/h2-4,7-8H,5-6H2,1H3/p+1
Stored Murcko scaffold
O([CH]c1ccccc1)CCc2sc[nH+]c2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
111.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.32 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.293
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17416060