Structure of molecule 38245

Molecule card · MolClass #38245

4244510

4244510: 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
4244510Mitochondrial Fusion · compound_name
MolClass ID
38245
InChIKey
ZBIBSAIMAGWEPG-UHFFFAOYSA-N
Canonical SMILES
OC=3CCCC4=Nc1nc(nc(O)c1C(c2ccncc2)C=34)SCc5ccccc5
Standard InChI
InChI=1S/C23H20N4O2S/c28-17-8-4-7-16-19(17)18(15-9-11-24-12-10-15)20-21(25-16)26-23(27-22(20)29)30-13-14-5-2-1-3-6-14/h1-3,5-6,9-12,18,28H,4,7-8,13H2,(H,26,27,29)
Stored Murcko scaffold
n1ccc(cc1)C2c3cnc(nc3N=C4C2=CCCC4)SCc5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
116.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.975
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 · 4244510