Molecule card · MolClass #37857

14742507

14742507: 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: 14742507Mitochondrial Fusion · compound_name
MolClass ID: 37857
InChIKey: RHDJHQAVBJXNQN-UHFFFAOYSA-N
Canonical SMILES: CCCCn1cnc2c3ccc(cc3(nc2(c1(O))))OC
Standard InChI: InChI=1S/C15H17N3O2/c1-3-4-7-18-9-16-13-11-6-5-10(20-2)8-12(11)17-14(13)15(18)19/h5-6,8-9,19H,3-4,7H2,1-2H3
Stored Murcko scaffold: n1c[nH]cc-2nc3ccccc3c12

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.

17410742#25790
24783591#26474
22402581#26478
863640#26622
864259#26716
14741034#27257
24817495#37201
24779673#37455
22400540#37600
864882#37603
860605#38367
4244915#39436
24815288#39933
7971535#40876
4243478#44690

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.378; 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 · 14742507