Molecule card · MolClass #11010

652790

652790: 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: 652790HSP90 PPI Inhibition · compound_name
MolClass ID: 11010
InChIKey: PTTFOMLOGOQYCE-UHFFFAOYSA-N
Canonical SMILES: COc4cc5C=C(CN(Cc2nnnn2(Cc1ccco1))C3CCCCC3)C(=O)Nc5(cc4(OC))
Standard InChI: InChI=1S/C25H30N6O4/c1-33-22-12-17-11-18(25(32)26-21(17)13-23(22)34-2)14-30(19-7-4-3-5-8-19)16-24-27-28-29-31(24)15-20-9-6-10-35-20/h6,9-13,19H,3-5,7-8,14-16H2,1-2H3,(H,26,32)
Stored Murcko scaffold: n1nc(n(n1)Cc2occc2)CN(CC=3[CH]Nc4ccccc4C3)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.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.654; 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 · 652790