Structure of molecule 48202

Molecule card · MolClass #48202

843093

843093: 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
843093Mitochondrial Fusion · compound_name
MolClass ID
48202
InChIKey
UMRGHGAXWBFUTG-UHFFFAOYSA-N
Canonical SMILES
COCCCNc3nc1c(C(=O)NC(=O)N1(C))n3(CCCc2ccccc2)
Standard InChI
InChI=1S/C19H25N5O3/c1-23-16-15(17(25)22-19(23)26)24(18(21-16)20-11-7-13-27-2)12-6-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,20,21)(H,22,25,26)
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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
88.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.237
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 · 843093