Molecule card · MolClass #26480
89854511
89854511: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 89854511Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26480
- InChIKey
- FHSVQRUYSFZORQ-QKPAOTATSA-N
- Canonical SMILES
- CCCCCCCCN3N=NC2C1CC(ON1(C(=O)OC(C)(C)C))C23
- Standard InChI
- InChI=1S/C18H32N4O3/c1-5-6-7-8-9-10-11-21-16-14-12-13(15(16)19-20-21)22(25-14)17(23)24-18(2,3)4/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-/m1/s1
- Stored Murcko scaffold
- N1=NC2C3[N]OC(C3)C2N1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.257
- 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 · 89854511