Structure of molecule 33792

Molecule card · MolClass #33792

24812561

24812561: 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
24812561Antifungal Pump Inhibitors · compound_name
MolClass ID
33792
InChIKey
HSBHLBCESVHRBD-UHFFFAOYSA-N
Canonical SMILES
O=C2CC(c1cccc(c1)[N+](=O)[O-])c3cc4CCCc4(cc3(N2))
Standard InChI
InChI=1S/C18H16N2O3/c21-18-10-15(13-5-2-6-14(7-13)20(22)23)16-8-11-3-1-4-12(11)9-17(16)19-18/h2,5-9,15H,1,3-4,10H2,(H,19,21)
Stored Murcko scaffold
c1ccc(cc1)C2c3cc4c(cc3N[CH]C2)CCC4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
72.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.227
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 · 24812561