Molecule card · MolClass #33121

856623

856623: 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: 856623Antifungal Pump Inhibitors · compound_name
MolClass ID: 33121
InChIKey: NOMNUEAMJJTMGN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(O)c1)c3ncncc3(c2csc(C)n2)
Standard InChI: InChI=1S/C15H13N3O2S/c1-9-18-13(7-21-9)12-6-16-8-17-15(12)11-4-3-10(20-2)5-14(11)19/h3-8,19H,1-2H3
Stored Murcko scaffold: n1cnc(-c2ccccc2)c(c1)-c3ncsc3

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.

1145802#15478
14743409#38994
24790703#47268

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.962; 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 · 856623