Molecule card · MolClass #10886

663373

663373: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 663373HSP90 PPI Inhibition · compound_name
862147Mitochondrial Fusion · compound_name
MolClass ID: 10886
InChIKey: UYUXWHJPWJUMJI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C(C)=O)c2c3occ(C(=O)c1ccc(C)cc1)c3(c(O)c(O)c2Br)
Standard InChI: InChI=1S/C22H19BrO7/c1-4-29-22(28)14(11(3)24)16-17(23)20(27)19(26)15-13(9-30-21(15)16)18(25)12-7-5-10(2)6-8-12/h5-9,14,26-27H,4H2,1-3H3
Stored Murcko scaffold: o1cc([CH]c2ccccc2)c3ccccc13

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.

LOPAC 00166#214
Benzbromarone#1644
1952026#11468
1361563#12877
124968897#25079
103534066#25237
863762#30905
47195331#32586
863447#39904
7974765#51990
Prestw-409#78037
CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 114.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.476; 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.

HSP90 PPI Inhibition
Dataset #9 · 663373
Mitochondrial Fusion
Dataset #19 · 862147