Molecule card · MolClass #1864

Brinzolamide

Brinzolamide: 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: BrinzolamideFlucanozole Synergizer · compound_name
MolClass ID: 1864
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Canonical SMILES: CCNC2CN(CCCOC)S(=O)(=O)c1c2(cc(s1)S(N)(=O)=O)
Standard InChI: InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
Stored Murcko scaffold: s1ccc2c1SNCC2

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.

CCNC1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O#155051

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.597; 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.

Flucanozole Synergizer
Dataset #3 · Brinzolamide