Molecule card · MolClass #44272

866015

866015: 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: 866015Mitochondrial Fusion · compound_name
MolClass ID: 44272
InChIKey: YRLXVWOMVOBPBQ-UHFFFAOYSA-N
Canonical SMILES: CCN(CCO)C1CC(=O)N(C1(=O))c2ccccc2(C)
Standard InChI: InChI=1S/C15H20N2O3/c1-3-16(8-9-18)13-10-14(19)17(15(13)20)12-7-5-4-6-11(12)2/h4-7,13,18H,3,8-10H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC[CH]2

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.

27746-63-0#2676
6943-00-6#3057
24096-53-5#4678
15386-58-0#4999
112368-27-1#6891
17412038#37091
842445#44291
4255022#45812
7974649#48385

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.476; 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 · 866015