Structure of molecule 33876

Molecule card · MolClass #33876

24791396

24791396: 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
24791396Antifungal Pump Inhibitors · compound_name
MolClass ID
33876
InChIKey
YFJGFVLHZQRZCR-CNHKJKLMSA-N
Canonical SMILES
Cc2ncc(CO)c(C=NNC(Nc1cccc(c1)Cl)=S)c2(O)
Standard InChI
InChI=1S/C15H15ClN4O2S/c1-9-14(22)13(10(8-21)6-17-9)7-18-20-15(23)19-12-4-2-3-11(16)5-12/h2-7,21-22H,8H2,1H3,(H2,19,20,23)/b18-7+
Stored Murcko scaffold
n1ccc(C=NN[CH]Nc2ccccc2)cc1

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
121.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.825 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.832
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 · 24791396