Molecule card · MolClass #10451

2087892

2087892: 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: 2087892HSP90 PPI Inhibition · compound_name
MolClass ID: 10451
InChIKey: XQFMAOSAMUMPHE-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)C(C(=O)CN2CCCc1ccccc12)=C(N)N(Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C23H24N4O3/c1-25-22(29)20(21(24)27(23(25)30)14-16-8-3-2-4-9-16)19(28)15-26-13-7-11-17-10-5-6-12-18(17)26/h2-6,8-10,12H,7,11,13-15,24H2,1H3
Stored Murcko scaffold: [N]1[CH]C(=CN([CH]1)Cc2ccccc2)[CH]CN3c4ccccc4CCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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 · 2087892