Structure of molecule 28524

Molecule card · MolClass #28524

49667909

49667909: 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
49667909Antifungal Pump Inhibitors · compound_name
MolClass ID
28524
InChIKey
CWOPBJCTIKKORC-UHFFFAOYSA-N
Canonical SMILES
O=C(C[N+]12(CCC(CC1)C(O)C2))c3ccc(cc3)Br
Standard InChI
InChI=1S/C15H19BrNO2/c16-13-3-1-11(2-4-13)14(18)9-17-7-5-12(6-8-17)15(19)10-17/h1-4,12,15,19H,5-10H2/q+1
Stored Murcko scaffold
c1ccc(cc1)[CH]C[N+]23CCC(CC2)CC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.221 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.887
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 · 49667909