Structure of molecule 50289

Molecule card · MolClass #50289

17516710

17516710: 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
17516710Mitochondrial Fusion · compound_name
MolClass ID
50289
InChIKey
VBGTUEQILKCBNT-UHFFFAOYSA-N
Canonical SMILES
CC1CCc4c(C1)sc5nc(CN2CCOCC2)nc(Oc3ccc(C)c(C)c3)c45
Standard InChI
InChI=1S/C24H29N3O2S/c1-15-4-7-19-20(12-15)30-24-22(19)23(29-18-6-5-16(2)17(3)13-18)25-21(26-24)14-27-8-10-28-11-9-27/h5-6,13,15H,4,7-12,14H2,1-3H3
Stored Murcko scaffold
n1c(nc2sc3c(c2c1Oc4ccccc4)CCCC3)CN5CCOCC5

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
75.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.573 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.229
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.

  • Mitochondrial Fusion

    Dataset #19 · 17516710