Molecule card · MolClass #10212

3232624

3232624: 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: 3232624HSP90 PPI Inhibition · compound_name
MolClass ID: 10212
InChIKey: JXCOICYQIJLGIS-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN4C(=O)C(CCc2ccccc2)=Nc3cnc(nc34)N(C)C
Standard InChI: InChI=1S/C24H25N5O2/c1-28(2)24-25-15-21-22(27-24)29(16-18-10-7-11-19(14-18)31-3)23(30)20(26-21)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13,16H2,1-3H3
Stored Murcko scaffold: n1cnc2c(N=C([CH]N2Cc3ccccc3)CCc4ccccc4)c1

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.

3233636#10179
3234447#10271

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.403; 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 · 3232624