Structure of molecule 46988

Molecule card · MolClass #46988

862544

862544: 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
862544Mitochondrial Fusion · compound_name
MolClass ID
46988
InChIKey
NJNNVFVACLZJME-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCCN3C(=O)C=1Oc4ccccc4(C(=O)C=1C3(c2cccs2))
Standard InChI
InChI=1S/C20H20N2O3S/c1-21(2)10-6-11-22-17(15-9-5-12-26-15)16-18(23)13-7-3-4-8-14(13)25-19(16)20(22)24/h3-5,7-9,12,17H,6,10-11H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C=2Oc3ccccc3[CH]C2C1c4sccc4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
78.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.451 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.73
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 · 862544