Molecule card · MolClass #27266

24821237

24821237: 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: 24821237Antifungal Pump Inhibitors · compound_name
MolClass ID: 27266
InChIKey: UKJSXJBJJJWIHD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3C(C)CC2=Nc4ccccc4(NC(c1cccs1)C2=C3(O))
Standard InChI: InChI=1S/C20H20N2O3S/c1-11-10-14-17(19(23)16(11)20(24)25-2)18(15-8-5-9-26-15)22-13-7-4-3-6-12(13)21-14/h3-9,11,16,18,22-23H,10H2,1-2H3
Stored Murcko scaffold: N=1c2ccccc2NC(c3sccc3)C4=CCCCC14

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.

22415553#36097
24805355#36573
24804255#38985

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.185; 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 · 24821237