Structure of molecule 28334

Molecule card · MolClass #28334

24799687

24799687: 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
24799687Antifungal Pump Inhibitors · compound_name
MolClass ID
28334
InChIKey
RJBSYFJRXJNHQF-UHFFFAOYSA-N
Canonical SMILES
OCCC#Cc1ccc(cc1)CN3CCN(C2CCCCC2)C(CCO)C3
Standard InChI
InChI=1S/C23H34N2O2/c26-16-5-4-6-20-9-11-21(12-10-20)18-24-14-15-25(23(19-24)13-17-27)22-7-2-1-3-8-22/h9-12,22-23,26-27H,1-3,5,7-8,13-19H2
Stored Murcko scaffold
c1ccc(cc1)CN2CCN(CC2)C3CCCCC3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
46.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.529 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.937
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 · 24799687