Molecule card · MolClass #40103

24797071

24797071: 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: 24797071Mitochondrial Fusion · compound_name
MolClass ID: 40103
InChIKey: IXGHQHWZPGBXNQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3(C)(NC(c1ccc(cc1(OC))OC)C2C(=O)N(CC)C(=O)C23)
Standard InChI: InChI=1S/C20H26N2O6/c1-6-22-17(23)14-15(18(22)24)20(3,19(25)28-7-2)21-16(14)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
51088122#31723
844577#37618
7966102#37747
848332#37802
849392#38476
842322#38801
846459#39095
7969292#39710
7968288#41933
851609#41992
852992#42017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.721; 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 · 24797071