Molecule card · MolClass #34734

26665663

26665663: 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: 26665663Antifungal Pump Inhibitors · compound_name
MolClass ID: 34734
InChIKey: AGLSTAVNMVELAE-RQVUTRMESA-N
Canonical SMILES: COc3ccccc3(C=CC=Nn1c(nnc1S)c2ccc(cc2Cl)Cl)
Standard InChI: InChI=1S/C18H14Cl2N4OS/c1-25-16-7-3-2-5-12(16)6-4-10-21-24-17(22-23-18(24)26)14-9-8-13(19)11-15(14)20/h2-11H,1H3,(H,23,26)/b6-4+,21-10+
Stored Murcko scaffold: n1nc(-c2ccccc2)n(N=CC=Cc3ccccc3)c1

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.

22403556#50190
14732415#51668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.749; 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 · 26665663