Structure of molecule 32902

Molecule card · MolClass #32902

26662833

26662833: 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
26662833Antifungal Pump Inhibitors · compound_name
MolClass ID
32902
InChIKey
XECOGVYJXNBUJG-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c3c(C)nc1CC(C)(C)CC(=O)c1c3(c2cc(ccc2(OC))OC)
Standard InChI
InChI=1S/C23H27NO5/c1-7-29-22(26)19-13(2)24-16-11-23(3,4)12-17(25)21(16)20(19)15-10-14(27-5)8-9-18(15)28-6/h8-10H,7,11-12H2,1-6H3
Stored Murcko scaffold
n1ccc(-c2ccccc2)c3[CH]CCCc13

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
74.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.328
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 · 26662833