Structure of molecule 29346

Molecule card · MolClass #29346

14731939

14731939: 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
14731939Antifungal Pump Inhibitors · compound_name
MolClass ID
29346
InChIKey
BICWFCHKXAYWKE-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C3OC(=O)CC3(C(=O)NC2CCCC(C)C2(C))
Standard InChI
InChI=1S/C21H29NO5/c1-12-6-5-7-16(13(12)2)22-21(24)15-11-19(23)27-20(15)14-8-9-17(25-3)18(10-14)26-4/h8-10,12-13,15-16,20H,5-7,11H2,1-4H3,(H,22,24)
Stored Murcko scaffold
O1[CH]CC([CH]NC2CCCCC2)C1c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
73.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.069
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 · 14731939