Structure of molecule 32623

Molecule card · MolClass #32623

24816010

24816010: 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
24816010Antifungal Pump Inhibitors · compound_name
MolClass ID
32623
InChIKey
ODEVUVJKEJILRE-UHFFFAOYSA-N
Canonical SMILES
COc2ccccc2(CCNC(=N)NS(=O)(=O)c1cccs1)
Standard InChI
InChI=1S/C14H17N3O3S2/c1-20-12-6-3-2-5-11(12)8-9-16-14(15)17-22(18,19)13-7-4-10-21-13/h2-7,10H,8-9H2,1H3,(H3,15,16,17)
Stored Murcko scaffold
s1cccc1SN[CH]NCCc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
127.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.436 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.172
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 · 24816010