Molecule card · MolClass #41933

7968288

7968288: 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: 7968288Mitochondrial Fusion · compound_name
MolClass ID: 41933
InChIKey: APXRCPCJZBJNDW-UHFFFAOYSA-N
Canonical SMILES: CCCCN1C(=O)C2C(NC(CC(C)C)(C(=O)O)C2(C1(=O)))c3ccc(cc3(O))OC
Standard InChI: InChI=1S/C22H30N2O6/c1-5-6-9-24-19(26)16-17(20(24)27)22(21(28)29,11-12(2)3)23-18(16)14-8-7-13(30-4)10-15(14)25/h7-8,10,12,16-18,23,25H,5-6,9,11H2,1-4H3,(H,28,29)
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
51088122#31723
844577#37618
7966102#37747
848332#37802
849392#38476
842322#38801
846459#39095
7969292#39710
24797071#40103
851609#41992
852992#42017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.018; 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 · 7968288