Structure of molecule 33731

Molecule card · MolClass #33731

24825606

24825606: 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
24825606Antifungal Pump Inhibitors · compound_name
MolClass ID
33731
InChIKey
USYLPBAZSHLWLP-BULSJCKZSA-N
Canonical SMILES
CN=C2N(N=Cc1ccco1)C(=CS2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H12N4O3S/c1-16-15-18(17-9-13-3-2-8-22-13)14(10-23-15)11-4-6-12(7-5-11)19(20)21/h2-10H,1H3/b16-15-,17-9+
Stored Murcko scaffold
N(=Cc1occc1)N2[CH]SC=C2c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
109.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.685
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 · 24825606