Molecule card · MolClass #37568

4250041

4250041: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 4250041Mitochondrial Fusion · compound_name
MolClass ID: 37568
InChIKey: LCMBQBWSXIPPOX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3nnn(c1nonc1(N))c3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C14H14N6O4/c1-3-23-14(21)10-11(8-4-6-9(22-2)7-5-8)20(19-16-10)13-12(15)17-24-18-13/h4-7H,3H2,1-2H3,(H2,15,17)
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1)-c3ccccc3

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.

4245246#35704
4250495#36024
7973242#36719
14737477#37083
24809889#37117
24810784#37118
24810157#37120
24781340#37826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · 4250041