Molecule card · MolClass #44747

4247879

4247879: 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: 4247879Mitochondrial Fusion · compound_name
MolClass ID: 44747
InChIKey: DKEADSCJUXYXOE-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)Cc4ccccc4Cl
Standard InChI: InChI=1S/C18H14ClN5O2/c1-26-14-7-4-6-13(9-14)24-17-16(21-22-24)18(25)23(11-20-17)10-12-5-2-3-8-15(12)19/h2-9,11H,10H2,1H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)Cc4ccccc4

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.

1987725#16930
4248890#29724
7971594#40653
4252261#43593
4245106#44105
4249448#44208
4245786#44720
4244151#46909
4245580#48379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.117; 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 · 4247879