Molecule card · MolClass #40233

24823937

24823937: 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: 24823937Mitochondrial Fusion · compound_name
MolClass ID: 40233
InChIKey: OIBYSERMZSUBGK-UHFFFAOYSA-N
Canonical SMILES: COc2c3ccoc3(nc1c2(ccc(OCC(OC(C)=O)C(C)(C)O)c1(OC)))
Standard InChI: InChI=1S/C20H23NO7/c1-11(22)28-15(20(2,3)23)10-27-14-7-6-12-16(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-9,15,23H,10H2,1-5H3
Stored Murcko scaffold: n1c2occc2cc3ccccc13

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.

Evoxine#1379
Skimmianine#1395
DICTAMNINE#2151
EVOXINE#2295
522-19-0#3303
20643-71-4#4868
523-66-0#5002
2221-41-2#5058
524-15-2#5461
2255-50-7#6073
484-08-2#6093
530-52-9#6916
24824123#26901
85149158#30509
14718682#38663
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1#151624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 100.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.609; 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 · 24823937