Molecule card · MolClass #32139

26727814

26727814: 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: 26727814Antifungal Pump Inhibitors · compound_name
MolClass ID: 32139
InChIKey: QRTMLZBAAXCPBF-AZWZYTMCSA-N
Canonical SMILES: CSC(=Nc1cc(ccc1Cl)Cl)C(C#N)=C(O)c2ccco2
Standard InChI: InChI=1S/C15H10Cl2N2O2S/c1-22-15(19-12-7-9(16)4-5-11(12)17)10(8-18)14(20)13-3-2-6-21-13/h2-7,20H,1H3/b14-10+,19-15+
Stored Murcko scaffold: N(=CC=Cc1occc1)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.

17414082#28450
4265387#39942

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 94.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.225 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.849; 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 · 26727814