Molecule card · MolClass #29086

17409793

17409793: 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: 17409793Antifungal Pump Inhibitors · compound_name
MolClass ID: 29086
InChIKey: YYQRZJLAUYDSGL-CAOOACKPSA-N
Canonical SMILES: Cc1cc(cc(C)c1(O))C(=O)c2cnc(N=CN(C)C)s2
Standard InChI: InChI=1S/C15H17N3O2S/c1-9-5-11(6-10(2)13(9)19)14(20)12-7-16-15(21-12)17-8-18(3)4/h5-8,19H,1-4H3/b17-8+
Stored Murcko scaffold: n1csc(c1)[CH]c2ccccc2

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.

17407783#32944
859211#43359
17409416#48428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.757; 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 · 17409793