Structure of molecule 44615

Molecule card · MolClass #44615

847598

847598: 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
847598Mitochondrial Fusion · compound_name
MolClass ID
44615
InChIKey
JIOQFGLCEPFQHB-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)NC(=O)c2c3(nc(NCCCO)n2(CCCc1ccccc1))
Standard InChI
InChI=1S/C18H23N5O3/c1-22-15-14(16(25)21-18(22)26)23(17(20-15)19-10-6-12-24)11-5-9-13-7-3-2-4-8-13/h2-4,7-8,24H,5-6,9-12H2,1H3,(H,19,20)(H,21,25,26)
Stored Murcko scaffold
[N]1[CH]N[CH]c2c1ncn2CCCc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
99.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.147
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 · 847598