Structure of molecule 34222

Molecule card · MolClass #34222

51085337

51085337: 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
51085337Antifungal Pump Inhibitors · compound_name
MolClass ID
34222
InChIKey
HHOGFEXAXSZKGS-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(Cc2c(C(N)=O)c(NC(=O)COc1ccc(cc1Cl)Cl)sc2C(C)(C)N3)
Standard InChI
InChI=1S/C20H23Cl2N3O3S/c1-19(2)8-11-15(17(23)27)18(29-16(11)20(3,4)25-19)24-14(26)9-28-13-6-5-10(21)7-12(13)22/h5-7,25H,8-9H2,1-4H3,(H2,23,27)(H,24,26)
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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
121.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.229
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 · 51085337