Structure of molecule 46606

Molecule card · MolClass #46606

866149

866149: 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
866149Mitochondrial Fusion · compound_name
MolClass ID
46606
InChIKey
SBKFWOCLZACAOQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)NC(=O)C4=C(C)Nc2ncnn2C4(c3cccs3)
Standard InChI
InChI=1S/C19H19N5O3S/c1-11-16(18(25)23-13-9-12(26-2)6-7-14(13)27-3)17(15-5-4-8-28-15)24-19(22-11)20-10-21-24/h4-10,17H,1-3H3,(H,23,25)(H,20,21,22)
Stored Murcko scaffold
n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4sccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
118.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.425
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 · 866149