Molecule card · MolClass #11188

220490

220490: 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: 220490HSP90 PPI Inhibition · compound_name
MolClass ID: 11188
InChIKey: LCHYXWHFOJGIHN-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H25N3O2/c1-24(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)25(3)4)19-9-15-22(16-10-19)26(27)28/h5-16,23H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)c3ccccc3

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.

129-73-7#4499
519-73-3#5142
2065223#11953
26666081#32839
24780117#43329
CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C#152599

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.965; 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 · 220490