Molecule card · MolClass #28040
864109
864109: 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
- 864109Antifungal Pump Inhibitors · compound_name864109Mitochondrial Fusion · compound_name
- MolClass ID
- 28040
- InChIKey
- TXSYXYMNABCSCO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn(c1(N))c3nc(nc2CC(C)(C)OCc23)c4ccccc4
- Standard InChI
- InChI=1S/C21H23N5O3/c1-4-28-20(27)14-11-23-26(17(14)22)19-15-12-29-21(2,3)10-16(15)24-18(25-19)13-8-6-5-7-9-13/h5-9,11H,4,10,12,22H2,1-3H3
- Stored Murcko scaffold
- n1cccn1-c2nc(nc3c2COCC3)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.528
- 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 · 864109
Mitochondrial Fusion
Dataset #19 · 864109