Molecule card · MolClass #43417

24839619

24839619: 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: 24839619Mitochondrial Fusion · compound_name
MolClass ID: 43417
InChIKey: FFKLGBLHMSZUJD-NTCAYCPXSA-N
Canonical SMILES: CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)C1(C(=O)OCC(=O)NC)
Standard InChI: InChI=1S/C17H24N2O7/c1-6-24-15(21)12-9(3)19-10(4)13(16(22)25-7-2)14(12)17(23)26-8-11(20)18-5/h14,21H,6-8H2,1-5H3,(H,18,20)/b15-12+
Stored Murcko scaffold: N=1C=CC[CH]C1

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.

4260986#30738
14730563#42257
7976070#42429
16953758#48589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.342; 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 · 24839619