Molecule card · MolClass #10920

661852

661852: 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: 661852HSP90 PPI Inhibition · compound_name
MolClass ID: 10920
InChIKey: RIUUDYLGTOWDBY-UHFFFAOYSA-N
Canonical SMILES: Nc4c(C(=O)NC1CCCC1)c2nc5ccccc5(nc2n4(CC3CCCO3))
Standard InChI: InChI=1S/C21H25N5O2/c22-19-17(21(27)23-13-6-1-2-7-13)18-20(26(19)12-14-8-5-11-28-14)25-16-10-4-3-9-15(16)24-18/h3-4,9-10,13-14H,1-2,5-8,11-12,22H2,(H,23,27)
Stored Murcko scaffold: n1c2ccccc2nc3c1c([CH]NC4CCCC4)cn3CC5OCCC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.275; 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 · 661852