Molecule card · MolClass #47710

4245442

4245442: 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: 4245442Mitochondrial Fusion · compound_name
MolClass ID: 47710
InChIKey: YAXIGPFJBKKWHR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Cn3nnc2C(=O)N(C=Nc23)CC(=O)N5CCCc4ccccc45
Standard InChI: InChI=1S/C23H22N6O2/c1-16-8-10-17(11-9-16)13-29-22-21(25-26-29)23(31)27(15-24-22)14-20(30)28-12-4-6-18-5-2-3-7-19(18)28/h2-3,5,7-11,15H,4,6,12-14H2,1H3
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]N3c4ccccc4CCC3)Cc5ccccc5

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.

4245183#47655
4250444#47696

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.535; 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 · 4245442