Molecule card · MolClass #38210

4248848

4248848: 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: 4248848Mitochondrial Fusion · compound_name
MolClass ID: 38210
InChIKey: YVSRNXBYRZALSN-UHFFFAOYSA-N
Canonical SMILES: CC34(C1C=CC(C1)C4(C(=O)N(c2ccccc2(C(=O)O))C3(=O)))
Standard InChI: InChI=1S/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C4C=CC(C4)C3[CH]2

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.

7977973#42478
Fc1ccc(cc1F)N1C(=O)C2C3CC(C=C3)C2C1=O#154473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.521; 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 · 4248848