Structure of molecule 10851

Molecule card · MolClass #10851

664674

664674: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
664674HSP90 PPI Inhibition · compound_name
863422Mitochondrial Fusion · compound_name
MolClass ID
10851
InChIKey
PIWVNPGBSDWNSM-UHFFFAOYSA-N
Canonical SMILES
CC1CN(CC(C)O1)c4oc(Cc3cccc2ccccc23)nc4(C#N)
Standard InChI
InChI=1S/C21H21N3O2/c1-14-12-24(13-15(2)25-14)21-19(11-22)23-20(26-21)10-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,14-15H,10,12-13H2,1-2H3
Stored Murcko scaffold
n1cc(oc1Cc2cccc3ccccc32)N4CCOCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
62.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.271
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 · 664674

  • Mitochondrial Fusion

    Dataset #19 · 863422