Molecule card · MolClass #27430

49670292

49670292: 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: 49670292Antifungal Pump Inhibitors · compound_name
MolClass ID: 27430
InChIKey: HJZFRHKAXRLQSG-XMHGGMMESA-M
Canonical SMILES: Cc1cc(cc(c1(O))Br)C(=C2C=C(C)C(=O)C(=C2)Br)c3ccccc3S(=O)(=O)[O-]
Standard InChI: InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/p-1/b19-14+
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)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.

569-61-9#3442
133502-50-8#7132
62902-12-9#7204
633-03-4#9042
2724411#10341
1028#11880
49647152#29647

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.292; 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 · 49670292