Molecule card · MolClass #34530

26670147

26670147: 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: 26670147Antifungal Pump Inhibitors · compound_name
MolClass ID: 34530
InChIKey: HBPXFVAGBHUKTJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CSC4=NC=2CCSC=2C(=O)N4(c3ccccc3(OC))
Standard InChI: InChI=1S/C22H21N3O4S2/c1-28-15-9-7-14(8-10-15)23-19(26)13-31-22-24-16-11-12-30-20(16)21(27)25(22)17-5-3-4-6-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,23,26)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N([CH]C=3SCCC13)c4ccccc4

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.

3236470#10094
COc1ccc(NC(=O)CSC2=NC3CCSC=3C(=O)N2c2ccc(F)cc2)c(OC)c1#151589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 130.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.595; 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 · 26670147