Molecule card · MolClass #10856

664512

664512: 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: 664512HSP90 PPI Inhibition · compound_name
MolClass ID: 10856
InChIKey: FJHSDGISPUKBLU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))Cn4c(N)c(C(=O)NCc2ccco2)c3nc5ccccc5(nc34)
Standard InChI: InChI=1S/C25H23N5O4/c1-32-19-10-9-15(12-20(19)33-2)14-30-23(26)21(25(31)27-13-16-6-5-11-34-16)22-24(30)29-18-8-4-3-7-17(18)28-22/h3-12H,13-14,26H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1c2ccccc2nc3c1c([CH]NCc4occc4)cn3Cc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.342; 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 · 664512