Structure of molecule 10950

Molecule card · MolClass #10950

659089

659089: 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
659089HSP90 PPI Inhibition · compound_name
MolClass ID
10950
InChIKey
HUOKONIPNSYRAG-UHFFFAOYSA-N
Canonical SMILES
C=CCn3c(N)c(C(=O)NCC1CCCO1)c2nc4ccccc4(nc23)
Standard InChI
InChI=1S/C19H21N5O2/c1-2-9-24-17(20)15(19(25)21-11-12-6-5-10-26-12)16-18(24)23-14-8-4-3-7-13(14)22-16/h2-4,7-8,12H,1,5-6,9-11,20H2,(H,21,25)
Stored Murcko scaffold
n1c2ccccc2nc3c1[nH]cc3[CH]NCC4OCCC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
95.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.631
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 · 659089