Molecule card · MolClass #10026

3241215

3241215: 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: 3241215HSP90 PPI Inhibition · compound_name
MolClass ID: 10026
InChIKey: KOILERLDQNKZTC-UHFFFAOYSA-N
Canonical SMILES: Cn2c(cc1C(=O)N3C=CC=CC3(=Nc12))C(=O)NCCCn4ccnc4
Standard InChI: InChI=1S/C18H18N6O2/c1-22-14(17(25)20-6-4-8-23-10-7-19-12-23)11-13-16(22)21-15-5-2-3-9-24(15)18(13)26/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,20,25)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]c2cc3[CH]N4C=CC=CC4=Nc3[nH]2

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.

864683#37725
4249470#39383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.873; 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 · 3241215