Structure of molecule 41645

Molecule card · MolClass #41645

4251337

4251337: 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
4251337Mitochondrial Fusion · compound_name
MolClass ID
41645
InChIKey
GFWWWOFUUZDUHI-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)N(C2CCCCC2)C(=O)C4=CN=C3N(CCS3)C4(=O)
Standard InChI
InChI=1S/C20H23N3O2S/c1-14-6-5-9-16(12-14)23(15-7-3-2-4-8-15)19(25)17-13-21-20-22(18(17)24)10-11-26-20/h5-6,9,12-13,15H,2-4,7-8,10-11H2,1H3
Stored Murcko scaffold
N=1C=C([CH]N2C1SCC2)[CH]N(c3ccccc3)C4CCCCC4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
78.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.945
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 · 4251337