Molecule card · MolClass #42442

4265720

4265720: 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: 4265720Mitochondrial Fusion · compound_name
MolClass ID: 42442
InChIKey: OXTDIDZHDPESOG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(N)c1cc3COC(C)(C)Cc3(nc1s2)
Standard InChI: InChI=1S/C15H18N2O3S/c1-4-19-14(18)12-11(16)9-5-8-7-20-15(2,3)6-10(8)17-13(9)21-12/h5H,4,6-7,16H2,1-3H3
Stored Murcko scaffold: n1c2sccc2cc3c1CCOC3

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.

14721610#28728
863784#37080
7974971#43566

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.075; 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 · 4265720