Molecule card · MolClass #39396

17511718

17511718: 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: 17511718Mitochondrial Fusion · compound_name
MolClass ID: 39396
InChIKey: YASHCXBRCRLSEF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C(=O)C4NN=C(C(=O)OCc2ccccc2)C4(C3(=O))
Standard InChI: InChI=1S/C20H17N3O4/c1-12-7-9-14(10-8-12)23-18(24)15-16(19(23)25)21-22-17(15)20(26)27-11-13-5-3-2-4-6-13/h2-10,15-16,21H,11H2,1H3
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]OCc3ccccc3)c4ccccc4

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.

17513243#38715
24804534#40131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.501; 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 · 17511718