Molecule card · MolClass #10239

2999227

2999227: 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: 2999227HSP90 PPI Inhibition · compound_name
MolClass ID: 10239
InChIKey: FYFAIFOZTHGUNF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCCN(C1)S(=O)(=O)c2c(C)c(C)cc(C)c2(C)
Standard InChI: InChI=1S/C18H27NO4S/c1-6-23-18(20)16-8-7-9-19(11-16)24(21,22)17-14(4)12(2)10-13(3)15(17)5/h10,16H,6-9,11H2,1-5H3
Stored Murcko scaffold: S(c1ccccc1)N2CCCCC2

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.

1068611#10579
1068610#10580
772156#10706
1935161#17900
17409149#51114
3711634#52279
DP 00325#80924
Cc1cc(Br)ccc1S(=O)(=O)N1CCCCC1#153371
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1#155005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.096; 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 · 2999227