Molecule card · MolClass #47195

7967853

7967853: 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: 7967853Mitochondrial Fusion · compound_name
MolClass ID: 47195
InChIKey: CGHIEUYDJQXAJE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(nn2c(C)cc(C)nc12)c3cccc(c3)OC
Standard InChI: InChI=1S/C18H19N3O3/c1-5-24-18(22)15-16(13-7-6-8-14(10-13)23-4)20-21-12(3)9-11(2)19-17(15)21/h6-10H,5H2,1-4H3
Stored Murcko scaffold: n1cccn2nc(cc12)-c3ccccc3

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.

1924133#16159
3030342#16341
3123011#16979
1911966#17723
1647912#17862
8006-3747#24767
17388622#41334
4247756#47496
844730#52514
CC1C=C(n2nc(cc2N=1)c1ccc(cc1)C(C)(C)C)C(F)(F)F#154580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.219; 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 · 7967853