Structure of molecule 31246

Molecule card · MolClass #31246

51088002

51088002: 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
51088002Antifungal Pump Inhibitors · compound_name
MolClass ID
31246
InChIKey
UTDSDSCUTINSCF-LPYMAVHISA-N
Canonical SMILES
CC(C)(Cc1ccccc1)[N+]([O-])=Cc2ccc(cc2)C(F)(F)F
Standard InChI
InChI=1S/C18H18F3NO/c1-17(2,12-14-6-4-3-5-7-14)22(23)13-15-8-10-16(11-9-15)18(19,20)21/h3-11,13H,12H2,1-2H3/b22-13+
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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
26.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.587
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 · 51088002