Molecule card · MolClass #9917

5309877

5309877: 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: 5309877HSP90 PPI Inhibition · compound_name
MolClass ID: 9917
InChIKey: LNGVHURTLGYDTH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c5nc2cnccn2c5(Nc3ccc4OCOc4(c3))
Standard InChI: InChI=1S/C20H16N4O3/c1-25-15-5-2-13(3-6-15)19-20(24-9-8-21-11-18(24)23-19)22-14-4-7-16-17(10-14)27-12-26-16/h2-11,22H,12H2,1H3
Stored Murcko scaffold: n1ccn2c(nc(-c3ccccc3)c2Nc4ccc5OCOc5c4)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.

Oc1ccc(cc1)c1nc2C=NC=Cn2c1Nc1ccc2OCOc2c1#151590

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.693; 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 · 5309877