Molecule card · MolClass #10519

3233015

3233015: 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: 3233015HSP90 PPI Inhibition · compound_name
MolClass ID: 10519
InChIKey: LWRZQIJWZOEXKI-UHFFFAOYSA-N
Canonical SMILES: COCCN2C(=O)C(=Nc1cnc(nc12)Oc3ccccc3)c4cn(C)c5ccccc45
Standard InChI: InChI=1S/C24H21N5O3/c1-28-15-18(17-10-6-7-11-20(17)28)21-23(30)29(12-13-31-2)22-19(26-21)14-25-24(27-22)32-16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3
Stored Murcko scaffold: n1cc2nc(cnc2nc1Oc3ccccc3)-c4c[nH]c5ccccc54

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.

3235205#10118
3234586#10139

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.214; 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 · 3233015