Structure of molecule 37315

Molecule card · MolClass #37315

4258219

4258219: 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
4258219Mitochondrial Fusion · compound_name
MolClass ID
37315
InChIKey
QJFRTGCPUWMXRD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)NC3=NC(N)=NC2(CCCC2)N3
Standard InChI
InChI=1S/C15H21N5O2/c1-21-10-5-6-12(22-2)11(9-10)17-14-18-13(16)19-15(20-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H4,16,17,18,19,20)
Stored Murcko scaffold
N=1C=NC2(NC1Nc3ccccc3)CCCC2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
93.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.36 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.498
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 · 4258219