Molecule card · MolClass #9823

6324589

6324589: 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: 6324589HSP90 PPI Inhibition · compound_name
MolClass ID: 9823
InChIKey: ZQVHJOFBUXJIQQ-BUHFOSPRSA-N
Canonical SMILES: CN(C)CCCNCCCNC(=O)C(N=O)=C1C=CC=CN1
Standard InChI: InChI=1S/C15H25N5O2/c1-20(2)12-6-9-16-8-5-11-18-15(21)14(19-22)13-7-3-4-10-17-13/h3-4,7,10,16-17H,5-6,8-9,11-12H2,1-2H3,(H,18,21)/b14-13+
Stored Murcko scaffold: C1=C[CH]NC=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.

ZINC19202599#23904
857948#26279
26664831#26397
26662635#27186
26662169#33635

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.415; 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 · 6324589