Molecule card · MolClass #10756

705873

705873: 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: 705873HSP90 PPI Inhibition · compound_name
7974830Mitochondrial Fusion · compound_name
MolClass ID: 10756
InChIKey: HCFQCWLMYDJUKM-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))c2nc(no2)c3cccc(C)c3
Standard InChI: InChI=1S/C18H18N2O4/c1-11-6-5-7-12(8-11)17-19-18(24-20-17)13-9-14(21-2)16(23-4)15(10-13)22-3/h5-10H,1-4H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)-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.

2243275#10384
933633#10610
893238#10623
868065#10655
867101#10656
2056784#10965
925735#11244
4581-1348#24725
COc1ccc(cc1OC)c1noc(n1)c1ccc(Cl)cc1#151492
CCCc1ccc(cc1)c1onc(n1)c1ccc(C)cc1#154936

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: 66.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.018; 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 · 705873
Mitochondrial Fusion
Dataset #19 · 7974830