Molecule card · MolClass #11123

645247

645247: 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: 645247HSP90 PPI Inhibition · compound_name
MolClass ID: 11123
InChIKey: GDNUJPNWYMOAML-UHFFFAOYSA-N
Canonical SMILES: Cc5cc(C)c6C=C(CN(Cc1ccc2OCOc2(c1))Cc4nnnn4(Cc3ccco3))C(=O)Nc6(c5)
Standard InChI: InChI=1S/C27H26N6O4/c1-17-8-18(2)22-11-20(27(34)28-23(22)9-17)13-32(12-19-5-6-24-25(10-19)37-16-36-24)15-26-29-30-31-33(26)14-21-4-3-7-35-21/h3-11H,12-16H2,1-2H3,(H,28,34)
Stored Murcko scaffold: n1nc(n(n1)Cc2occc2)CN(Cc3ccc4OCOc4c3)CC=5[CH]Nc6ccccc6C5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.337; 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 · 645247