Molecule card · MolClass #31994
24821633
24821633: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821633Antifungal Pump Inhibitors · compound_name24821633Mitochondrial Fusion · compound_name
- MolClass ID
- 31994
- InChIKey
- AXWLVMDPTPBXMT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nnc2oc(O)c(CCO)c(C)c23
- Standard InChI
- InChI=1S/C16H16N2O4/c1-9-12(7-8-19)16(20)22-15-13(9)14(17-18-15)10-3-5-11(21-2)6-4-10/h3-6,19-20H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c-3cccoc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.682
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24821633
Mitochondrial Fusion
Dataset #19 · 24821633