Molecule card · MolClass #36024

4250495

4250495: 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: 4250495Mitochondrial Fusion · compound_name
MolClass ID: 36024
InChIKey: YXABGJUZVOQSKH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3nnn(c1nonc1(OC))c3(c2ccccc2)
Standard InChI: InChI=1S/C14H13N5O4/c1-3-22-14(20)10-11(9-7-5-4-6-8-9)19(18-15-10)12-13(21-2)17-23-16-12/h4-8H,3H2,1-2H3
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
7973242#36719
14737477#37083
24809889#37117
24810784#37118
24810157#37120
4250041#37568
24781340#37826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.398; 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 · 4250495