1540890

Structure and identifiers

Imported compound names

1540890HSP90 PPI Inhibition · compound_name

MolClass ID

10498

InChIKey

UUPMFAPFTHYIKR-UHFFFAOYSA-N

Canonical SMILES

Cc1ccc(cc1)N2CCN(CC2)C(c3ccc(cc3)N(C)C)=S

Standard InChI

InChI=1S/C20H25N3S/c1-16-4-8-19(9-5-16)22-12-14-23(15-13-22)20(24)17-6-10-18(11-7-17)21(2)3/h4-11H,12-15H2,1-3H3

Stored Murcko scaffold

c1ccc(cc1)[CH]N2CCN(c3ccccc3)CC2

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.

• 2680#21110
• 24838690#34566
• 24828830#49009
• 14724758#51877
• 845819#52503
• [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1I#152426
• [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cc(F)c(F)cc1Cl#152478
• [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Br)cc2)c(Cl)c1#152540
• CCOc1ccccc1N1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#152542
• [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1cccc(F)c1F#152592
• [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(Cl)c1#152645
• [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1ccccc1#153235
• [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(C)c1C#153344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

3

CDK 2.12 · 2026-08-19

Hydrogen bond donors

0

CDK 2.12 · 2026-08-19

Rotatable bonds

4

CDK 2.12 · 2026-08-19

Topological polar surface area

41.81 Ų

CDK 2.12 · 2026-08-19

Molecular weight

339.499 g/mol

CDK 2.12 · 2026-08-19

XLogP

5.2

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• HSP90 PPI Inhibition

  Dataset #9 · 1540890