Structure of molecule 29170

Molecule card · MolClass #29170

24820080

24820080: 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
24820080Antifungal Pump Inhibitors · compound_name
MolClass ID
29170
InChIKey
GWQBQHMILIOQMO-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N2NC(=O)C(CCO)=C2(C)
Standard InChI
InChI=1S/C13H15N3O7S/c1-8-10(5-6-17)13(18)14-15(8)24(21,22)12-4-3-9(23-2)7-11(12)16(19)20/h3-4,7,17H,5-6H2,1-2H3,(H,14,18)
Stored Murcko scaffold
S(c1ccccc1)N2C=C[CH]N2

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
6
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
147.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.017
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 · 24820080