Structure of molecule 32628

Molecule card · MolClass #32628

17515323

17515323: 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
17515323Antifungal Pump Inhibitors · compound_name
MolClass ID
32628
InChIKey
YRVANJZIHSPLKA-RGJFUNKGSA-N
Canonical SMILES
CC3=CSC(=NN=Cc1cccc(c1)[N+](=O)[O-])N3(Cc2ccco2)
Standard InChI
InChI=1S/C16H14N4O3S/c1-12-11-24-16(19(12)10-15-6-3-7-23-15)18-17-9-13-4-2-5-14(8-13)20(21)22/h2-9,11H,10H2,1H3/b17-9+,18-16-
Stored Murcko scaffold
N(N=C1SC=CN1Cc2occc2)=Cc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
109.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.695
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 · 17515323