Molecule card · MolClass #9780

6604192

6604192: 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: 6604192HSP90 PPI Inhibition · compound_name
MolClass ID: 9780
InChIKey: YBJHBAHKTGYVGT-BHNWBGBOSA-N
Canonical SMILES: OC(=O)CCCCC1C2NC(=O)NC2(CS1)
Standard InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9+/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
3246481#9966
3240852#10035
HMDB04818#24152
HMDB04822#24153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.463; 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 · 6604192