Molecule card · MolClass #30904

26725213

26725213: 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: 26725213Antifungal Pump Inhibitors · compound_name
MolClass ID: 30904
InChIKey: QWPLHAQEFMZNBK-UHFFFAOYSA-N
Canonical SMILES: N#CC=3C(=O)NC(c1ccccc1(O))SC=3(Nc2ccccc2Cl)
Standard InChI: InChI=1S/C17H12ClN3O2S/c18-12-6-2-3-7-13(12)20-17-11(9-19)15(23)21-16(24-17)10-5-1-4-8-14(10)22/h1-8,16,20,22H,(H,21,23)
Stored Murcko scaffold: S1C(=C[CH]NC1c2ccccc2)Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.072; 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 · 26725213