Molecule card · MolClass #10893

663108

663108: 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: 663108HSP90 PPI Inhibition · compound_name
MolClass ID: 10893
InChIKey: FAZAOASEFRPREN-UHFFFAOYSA-N
Canonical SMILES: COCCCn2c(N)c(C(=O)NCCC(C)C)c1nc3ccccc3(nc12)
Standard InChI: InChI=1S/C20H27N5O2/c1-13(2)9-10-22-20(26)16-17-19(25(18(16)21)11-6-12-27-3)24-15-8-5-4-7-14(15)23-17/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,26)
Stored Murcko scaffold: n1c2ccccc2nc3[nH]ccc13

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.

662388#10909
1339965#13660
860647#52371

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.689; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 663108