Structure of molecule 31247

Molecule card · MolClass #31247

51088006

51088006: 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
51088006Antifungal Pump Inhibitors · compound_name
MolClass ID
31247
InChIKey
RMXKHSDZKHGEEY-KGENOOAVSA-N
Canonical SMILES
CC(=O)Nc1ccc(cc1)C=[N+]([O-])C(C)(C)Cc2ccccc2
Standard InChI
InChI=1S/C19H22N2O2/c1-15(22)20-18-11-9-17(10-12-18)14-21(23)19(2,3)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,20,22)/b21-14+
Stored Murcko scaffold
c1ccc(cc1)C=[NH+]CCc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.916
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 · 51088006