Molecule card · MolClass #35283

14733849

14733849: 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: 14733849Antifungal Pump Inhibitors · compound_name
MolClass ID: 35283
InChIKey: ACQINELRTJJBKZ-AQTBWJFISA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)C=C3C(=O)n2c(nnc2S3)c4ccccc4Cl
Standard InChI: InChI=1S/C21H19ClN4OS/c1-3-25(4-2)15-11-9-14(10-12-15)13-18-20(27)26-19(23-24-21(26)28-18)16-7-5-6-8-17(16)22/h5-13H,3-4H2,1-2H3/b18-13-
Stored Murcko scaffold: n1nc(-c2ccccc2)n3[CH]C(Sc13)=Cc4ccccc4

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.

1983249#17718
14742829#35254

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 76.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.922 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.177; 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 · 14733849