Structure of molecule 33403

Molecule card · MolClass #33403

24708063

24708063: 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
24708063Antifungal Pump Inhibitors · compound_name
MolClass ID
33403
InChIKey
NGOJVBATSPYRKC-CDHRTYLYSA-N
Canonical SMILES
CC(CO)NC(=O)C(C)C1CC1(C)C(NC(=O)OCc2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C25H32N2O4/c1-17(15-28)26-23(29)18(2)21-14-25(21,3)22(20-12-8-5-9-13-20)27-24(30)31-16-19-10-6-4-7-11-19/h4-13,17-18,21-22,28H,14-16H2,1-3H3,(H,26,29)(H,27,30)/t17-,18-,21+,22+,25-/m1/s1
Stored Murcko scaffold
O([CH]NC(c1ccccc1)C2CC2)Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
87.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.534 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.785
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 · 24708063