Molecule card · MolClass #30905

863762

863762: 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: 863762Antifungal Pump Inhibitors · compound_name
863762Mitochondrial Fusion · compound_name
MolClass ID: 30905
InChIKey: IIXFNJQVQREYEM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C(C(C)=O)c2c3occ(C(=O)c1ccccc1)c3(c(O)c(O)c2Cl)
Standard InChI: InChI=1S/C20H15ClO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13,25-26H,1-2H3
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
663373#10886
1952026#11468
1361563#12877
124968897#25079
103534066#25237
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.384; 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 · 863762
Mitochondrial Fusion
Dataset #19 · 863762