Molecule card · MolClass #10656

867101

867101: 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: 867101HSP90 PPI Inhibition · compound_name
MolClass ID: 10656
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2noc(n2)c3ccccc3Br
Standard InChI: InChI=1S/C15H11BrN2O/c1-10-6-8-11(9-7-10)14-17-15(19-18-14)12-4-2-3-5-13(12)16/h2-9H,1H3
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
705873#10756
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.339; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 867101