Molecule card · MolClass #35977

14728647

14728647: 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: 14728647Mitochondrial Fusion · compound_name
MolClass ID: 35977
InChIKey: JGCNXCRPAZGLSA-NDRLXPTFSA-N
Canonical SMILES: COC(=O)CC=CC(C)C(C=NOC(C)c1cn(nn1)C2COCC2(O))NS(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C24H33N5O7S/c1-16-8-10-19(11-9-16)37(32,33)27-20(17(2)6-5-7-24(31)34-4)12-25-36-18(3)21-13-29(28-26-21)22-14-35-15-23(22)30/h5-6,8-13,17-18,20,22-23,27,30H,7,14-15H2,1-4H3/b6-5+,25-12+/t17-,18-,20-,22-,23-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=CCNSc2ccccc2)C3COCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.098; 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 · 14728647