Molecule card · MolClass #39130

4249503

4249503: 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: 4249503Mitochondrial Fusion · compound_name
MolClass ID: 39130
InChIKey: OLSHJOCGNSBGCP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3N4CCCC4(C(=O)N3(c2cc(C)on2))
Standard InChI: InChI=1S/C18H21N3O4/c1-11-9-16(19-25-11)21-17(20-8-4-5-13(20)18(21)22)12-6-7-14(23-2)15(10-12)24-3/h6-7,9-10,13,17H,4-5,8H2,1-3H3
Stored Murcko scaffold: n1occc1N2[CH]C3N(CCC3)C2c4ccccc4

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.

4246393#36895
4243474#37392
4250273#37803

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.137; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4249503