Molecule card · MolClass #35607

24792164

24792164: 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: 24792164Mitochondrial Fusion · compound_name
MolClass ID: 35607
InChIKey: PUIXISQSCVEHKU-UHFFFAOYSA-N
Canonical SMILES: O=C2CC3OCC=C6CN4CCC57(c1cc(ccc1N2C7(C3C6(CC45)))[N+](=O)[O-])
Standard InChI: InChI=1S/C21H21N3O4/c25-18-9-16-19-13-8-17-21(4-5-22(17)10-11(13)3-6-28-16)14-7-12(24(26)27)1-2-15(14)23(18)20(19)21/h1-3,7,13,16-17,19-20H,4-6,8-10H2
Stored Murcko scaffold: O1CC=C2CN3CCC45c6ccccc6N7[CH]CC1C(C2CC34)C75

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.

357-57-3#3693
357-57-3#8641
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46#155815

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.457; 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 · 24792164