Molecule card · MolClass #10035

3240852

3240852: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3240852HSP90 PPI Inhibition · compound_name
MolClass ID: 10035
InChIKey: IPJBYSCSCXDDEE-XLDPMVHQSA-N
Canonical SMILES: COC(=O)CCCCC1C2(O)(NC(=O)NC2(CS1))
Standard InChI: InChI=1S/C11H18N2O4S/c1-17-9(14)5-3-2-4-8-11(16)7(6-18-8)12-10(15)13-11/h7-8,16H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,11+/m1/s1
Stored Murcko scaffold: S1CC2N[CH]NC2C1

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.

Biotin#1304
58-85-5#2772
58-85-5#8941
6604653#9779
6604192#9780
3246481#9966
HMDB04818#24152
HMDB04822#24153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.635; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 3240852