Structure of molecule 11118

Molecule card · MolClass #11118

645670

645670: 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
645670HSP90 PPI Inhibition · compound_name
843381Mitochondrial Fusion · compound_name
MolClass ID
11118
InChIKey
NSLCEARUEKPIDI-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)c4cc5nc2CCCCc2c(N3CCOCC3)n5(n4)
Standard InChI
InChI=1S/C21H24N4O/c1-15-5-4-6-16(13-15)19-14-20-22-18-8-3-2-7-17(18)21(25(20)23-19)24-9-11-26-12-10-24/h4-6,13-14H,2-3,7-12H2,1H3
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
348.442 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.409
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 · 645670

  • Mitochondrial Fusion

    Dataset #19 · 843381