Molecule card · MolClass #50655

17506470

17506470: 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: 17506470Mitochondrial Fusion · compound_name
MolClass ID: 50655
InChIKey: LOEOWYNWSUKXHL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])N2CCN(CC2)C(=O)CC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C23H31N3O4/c1-30-19-2-3-20(21(11-19)26(28)29)24-4-6-25(7-5-24)22(27)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18H,4-10,12-15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2CCN([CH]CC34CC5CC(CC(C5)C3)C4)CC2

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.737; 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 · 17506470