Molecule card · MolClass #10103

3235808

3235808: 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: 3235808HSP90 PPI Inhibition · compound_name
MolClass ID: 10103
InChIKey: BSEYKKTYFFAXHR-UHFFFAOYSA-N
Canonical SMILES: COCCN1C(=O)c2ccc(cc2(NC1=S))C(=O)N3CCC(CC3)(C(N)=O)N4CCCCC4
Standard InChI: InChI=1S/C23H31N5O4S/c1-32-14-13-28-20(30)17-6-5-16(15-18(17)25-22(28)33)19(29)26-11-7-23(8-12-26,21(24)31)27-9-3-2-4-10-27/h5-6,15H,2-4,7-14H2,1H3,(H2,24,31)(H,25,33)
Stored Murcko scaffold: [N]1[CH]Nc2cc(ccc2[CH]1)[CH]N3CCC(N4CCCCC4)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.539; 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 · 3235808