Molecule card · MolClass #36612

851397

851397: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 851397Mitochondrial Fusion · compound_name
MolClass ID: 36612
InChIKey: OKKHYILYZVSRRY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c1cc(C)ccn1c(c2(C(=O)OC))Cl
Standard InChI: InChI=1S/C13H12ClNO4/c1-7-4-5-15-8(6-7)9(12(16)18-2)10(11(15)14)13(17)19-3/h4-6H,1-3H3
Stored Murcko scaffold: c1ccn2cccc2c1

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.

2061042#17512
22405207#26632
4241402#27757
17386340#28309
24828615#33459
24828475#37475
24818268#37990
17406865#42115
4248580#52152

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.322; 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 · 851397