Structure of molecule 11022

Molecule card · MolClass #11022

651980

651980: 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
651980HSP90 PPI Inhibition · compound_name
MolClass ID
11022
InChIKey
MSBZXAIKAVZFSZ-UHFFFAOYSA-N
Canonical SMILES
CC(NCCCn1ccnc1)=C2C(=O)c3ccccc3(C2(=O))
Standard InChI
InChI=1S/C17H17N3O2/c1-12(19-7-4-9-20-10-8-18-11-20)15-16(21)13-5-2-3-6-14(13)17(15)22/h2-3,5-6,8,10-11,19H,4,7,9H2,1H3
Stored Murcko scaffold
n1ccn(c1)CCCNC=C2[CH]c3ccccc3[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
63.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.824
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 · 651980