Structure of molecule 34735

Molecule card · MolClass #34735

26665075

26665075: 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
26665075Antifungal Pump Inhibitors · compound_name
MolClass ID
34735
InChIKey
FTPBBJXJZJXDIG-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c2ccc(OCCOc1ccc(cc1(NC=O))C(C)(C)C)c(c2)NC=O
Standard InChI
InChI=1S/C24H32N2O4/c1-23(2,3)17-7-9-21(19(13-17)25-15-27)29-11-12-30-22-10-8-18(24(4,5)6)14-20(22)26-16-28/h7-10,13-16H,11-12H2,1-6H3,(H,25,27)(H,26,28)
Stored Murcko scaffold
O(c1ccccc1)CCOc2ccccc2

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
76.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.334
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 · 26665075