Molecule card · MolClass #33306

22406979

22406979: 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: 22406979Antifungal Pump Inhibitors · compound_name
MolClass ID: 33306
InChIKey: OIVYMCRURHNYKF-UHFFFAOYSA-O
Canonical SMILES: CCCCCC[n+]2c(csc2(Nc1ccccc1))c3ccc(cc3Cl)Cl
Standard InChI: InChI=1S/C21H22Cl2N2S/c1-2-3-4-8-13-25-20(18-12-11-16(22)14-19(18)23)15-26-21(25)24-17-9-6-5-7-10-17/h5-7,9-12,14-15H,2-4,8,13H2,1H3/p+1
Stored Murcko scaffold: s1cc([nH+]c1Nc2ccccc2)-c3ccccc3

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.

24829174#49045
22406990#50074
17514911#50380

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.76; 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 · 22406979