Molecule card · MolClass #40021

7964692

7964692: 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: 7964692Mitochondrial Fusion · compound_name
MolClass ID: 40021
InChIKey: ZEOWTXXHKVZLIU-UHFFFAOYSA-N
Canonical SMILES: CC(C)OCCCNC(=O)Cn3ncc2C(=O)Oc1ccc(C)cc1c23
Standard InChI: InChI=1S/C19H23N3O4/c1-12(2)25-8-4-7-20-17(23)11-22-18-14-9-13(3)5-6-16(14)26-19(24)15(18)10-21-22/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,20,23)
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2[nH]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.

7965540#38043
4246859#39083
7968199#39715
4247830#42859

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.767; 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 · 7964692