Molecule card · MolClass #42797

24840725

24840725: 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: 24840725Mitochondrial Fusion · compound_name
MolClass ID: 42797
InChIKey: NCJVNLHRTXRGDM-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)COC(=O)CN1NC(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C15H17N3O5/c1-9(2)16-12(19)8-23-13(20)7-18-15(22)11-6-4-3-5-10(11)14(21)17-18/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,21)
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]N1

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.

26730380#29466
7973347#41111
844838#42515
850039#42535
859654#45348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.51; 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 · 24840725