Molecule card · MolClass #10094

3236470

3236470: 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: 3236470HSP90 PPI Inhibition · compound_name
MolClass ID: 10094
InChIKey: NFZOKCOPHDPOAA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3C(=O)C2=C(CCS2)N=C3SCC(=O)Nc4ccc(cc4(OC))OC
Standard InChI: InChI=1S/C24H25N3O5S2/c1-4-32-16-7-5-15(6-8-16)27-23(29)22-19(11-12-33-22)26-24(27)34-14-21(28)25-18-10-9-17(30-2)13-20(18)31-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,25,28)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N([CH]C=3SCCC13)c4ccccc4

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.

26670147#34530
COc1ccc(NC(=O)CSC2=NC3CCSC=3C(=O)N2c2ccc(F)cc2)c(OC)c1#151589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.933; 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 · 3236470