Structure of molecule 34328

Molecule card · MolClass #34328

49714830

49714830: 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
49714830Antifungal Pump Inhibitors · compound_name
MolClass ID
34328
InChIKey
UANOLKAQSNVPJC-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(Cc2c(C#N)c(NC(=O)COc1ccc(cc1)Cl)sc2C(C)(C)N3)
Standard InChI
InChI=1S/C20H22ClN3O2S/c1-19(2)9-14-15(10-22)18(27-17(14)20(3,4)24-19)23-16(25)11-26-13-7-5-12(21)6-8-13/h5-8,24H,9,11H2,1-4H3,(H,23,25)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2sc3c(c2)CCNC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
102.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.927 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.014
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 · 49714830