Molecule card · MolClass #10855

664524

664524: 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: 664524HSP90 PPI Inhibition · compound_name
MolClass ID: 10855
InChIKey: MGKZZYFYSWXUAM-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1cccc(c1)Cl)oc2N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C21H19ClN4O2/c22-16-5-4-8-18(13-16)27-15-20-24-19(14-23)21(28-20)26-11-9-25(10-12-26)17-6-2-1-3-7-17/h1-8,13H,9-12,15H2
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCN(c4ccccc4)CC3

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.

1080239#10576
664651#10853
663567#10880
649012#11071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 65.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.908; 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 · 664524