Molecule card · MolClass #10909

662388

662388: 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: 662388HSP90 PPI Inhibition · compound_name
MolClass ID: 10909
InChIKey: HEAMIFJGVRILPU-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)c2c(N)n(CCCOC)c1nc3ccccc3(nc12)
Standard InChI: InChI=1S/C19H25N5O2/c1-4-12(2)21-19(25)15-16-18(24(17(15)20)10-7-11-26-3)23-14-9-6-5-8-13(14)22-16/h5-6,8-9,12H,4,7,10-11,20H2,1-3H3,(H,21,25)
Stored Murcko scaffold: n1c2ccccc2nc3[nH]ccc13

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.

663108#10893
1339965#13660
860647#52371

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.072; 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 · 662388