Structure of molecule 34522

Molecule card · MolClass #34522

26724781

26724781: 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
26724781Antifungal Pump Inhibitors · compound_name
MolClass ID
34522
InChIKey
IOWGYHQXHGMMSE-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)NC(=O)CSC3=Nc2ccccc2C(=O)N3(CCNC(C)=O)
Standard InChI
InChI=1S/C22H24N4O5S/c1-14(27)23-10-11-26-21(29)16-6-4-5-7-17(16)25-22(26)32-13-20(28)24-18-12-15(30-2)8-9-19(18)31-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
Stored Murcko scaffold
n1cc2ccccc2nc1SC[CH]Nc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
134.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.517 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.394
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26724781