Structure of molecule 31063

Molecule card · MolClass #31063

81066539

81066539: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
81066539Antifungal Pump Inhibitors · compound_name
MolClass ID
31063
InChIKey
SVGXNRBFIDMVPD-SFHVURJKSA-N
Canonical SMILES
COc1ccc(cc1)C2(ON(C2(=O))c3ccccc3C(F)(F)F)(C(C)C)
Standard InChI
InChI=1S/C19H18F3NO3/c1-12(2)18(13-8-10-14(25-3)11-9-13)17(24)23(26-18)16-7-5-4-6-15(16)19(20,21)22/h4-12H,1-3H3/t18-/m0/s1
Stored Murcko scaffold
O1N([CH]C1c2ccccc2)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
1
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
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.373
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 · 81066539