Molecule card · MolClass #10913

662264

662264: 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: 662264HSP90 PPI Inhibition · compound_name
MolClass ID: 10913
InChIKey: YVLXJJPFNLPGOS-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)c3c(N)n(CC1CCCO1)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C19H23N5O2/c1-2-9-21-19(25)15-16-18(23-14-8-4-3-7-13(14)22-16)24(17(15)20)11-12-6-5-10-26-12/h3-4,7-8,12H,2,5-6,9-11,20H2,1H3,(H,21,25)
Stored Murcko scaffold: n1c2ccccc2nc3c1ccn3CC4OCCC4

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.

663856#10874
662361#10910
662288#10912
662022#10917

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.797; 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 · 662264