Molecule card · MolClass #10952

659067

659067: 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: 659067HSP90 PPI Inhibition · compound_name
MolClass ID: 10952
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)n4c(N)c(C(=O)NCC2CCCO2)c3nc5ccccc5(nc34)
Standard InChI: InChI=1S/C24H25N5O4/c1-31-14-9-10-18(19(12-14)32-2)29-22(25)20(24(30)26-13-15-6-5-11-33-15)21-23(29)28-17-8-4-3-7-16(17)27-21/h3-4,7-10,12,15H,5-6,11,13,25H2,1-2H3,(H,26,30)
Stored Murcko scaffold: n1c2ccccc2nc3c1c([CH]NCC4OCCC4)cn3-c5ccccc5

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.

2999554#10234
2998398#10250

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: 113.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.412; 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 · 659067