Structure of molecule 11085

Molecule card · MolClass #11085

648146

648146: 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
648146HSP90 PPI Inhibition · compound_name
845782Mitochondrial Fusion · compound_name
MolClass ID
11085
InChIKey
VDTIAGVTHWFQKM-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)c5cc6nc2CCCCc2c(N3CCC4(CC3)(OCCO4))n6(n5)
Standard InChI
InChI=1S/C24H28N4O3/c1-29-18-6-4-5-17(15-18)21-16-22-25-20-8-3-2-7-19(20)23(28(22)26-21)27-11-9-24(10-12-27)30-13-14-31-24/h4-6,15-16H,2-3,7-14H2,1H3
Stored Murcko scaffold
n1c2cc(nn2c(c3c1CCCC3)N4CCC5(OCCO5)CC4)-c6ccccc6

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
5
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
61.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.371
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 · 648146

  • Mitochondrial Fusion

    Dataset #19 · 845782