Structure of molecule 11067

Molecule card · MolClass #11067

649143

649143: 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
649143HSP90 PPI Inhibition · compound_name
846750Mitochondrial Fusion · compound_name
MolClass ID
11067
InChIKey
MEVRLBIBNMVYDC-UHFFFAOYSA-N
Canonical SMILES
C1CCc3c(C1)nc2cc(nn2c3N4CCOCC4)c5cccc(c5)Cl
Standard InChI
InChI=1S/C20H21ClN4O/c21-15-5-3-4-14(12-15)18-13-19-22-17-7-2-1-6-16(17)20(25(19)23-18)24-8-10-26-11-9-24/h3-5,12-13H,1-2,6-11H2
Stored Murcko scaffold
n1c2cc(nn2c(c3c1CCCC3)N4CCOCC4)-c5ccccc5

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
42.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.861 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.594
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 · 649143

  • Mitochondrial Fusion

    Dataset #19 · 846750