Molecule card · MolClass #27372
4260909
4260909: 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
- 4260909Antifungal Pump Inhibitors · compound_name4260909Mitochondrial Fusion · compound_name
- MolClass ID
- 27372
- InChIKey
- SMDANRNQSVWSOL-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=NC(c1ccc(cc1(OC))OC)N(O)C2(C)(C)
- Standard InChI
- InChI=1S/C15H22N2O3/c1-6-13-15(2,3)17(18)14(16-13)11-8-7-10(19-4)9-12(11)20-5/h7-9,14,18H,6H2,1-5H3
- Stored Murcko scaffold
- N1=CCNC1c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.251
- 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 · 4260909
Mitochondrial Fusion
Dataset #19 · 4260909