Molecule card · MolClass #8857

3087-16-9

3087-16-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 91395HSP90 PPI Inhibition · compound_name
MolClass ID: 8857
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-O
Canonical SMILES: CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=[N+](C)C)c4c(O)c(cc3cc(ccc34)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)/p+1
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)c3cccc4ccccc43

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: 8; 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: 151.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.395; 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.

Ames Categorization
Dataset #6 · 3087-16-9
HSP90 PPI Inhibition
Dataset #9 · 91395