Molecule card · MolClass #29192
863324
863324: 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
- 863324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29192
- InChIKey
- SWSPXXAOOAGWMC-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nc(NCCN1CCOCC1)c4oc2ccccc2c4(n3)
- Standard InChI
- InChI=1S/C18H22N4O2/c1-2-15-20-16-13-5-3-4-6-14(13)24-17(16)18(21-15)19-7-8-22-9-11-23-12-10-22/h3-6H,2,7-12H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1NCCN4CCOCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.612
- 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 · 863324