Molecule card · MolClass #28623
865994
865994: 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
- 865994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28623
- InChIKey
- RDKZWGSDKLXNQE-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nc4oc1c(NCCN(C)C)ncnc1c4(c3CCCCc23)
- Standard InChI
- InChI=1S/C20H27N5O/c1-4-7-15-13-8-5-6-9-14(13)16-17-18(26-20(16)24-15)19(23-12-22-17)21-10-11-25(2)3/h12H,4-11H2,1-3H3,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc2c(oc3ncc4c(c32)CCCC4)c1
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.
- 14730716#40082
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.308
- 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 · 865994