Molecule card · MolClass #29230
26728810
26728810: 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
- 26728810Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29230
- InChIKey
- PWDSSKCNFLBKGG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc1c(c(nn1(C))C2CC2)c3N4CCOCC4
- Standard InChI
- InChI=1S/C17H22N4O3/c1-3-24-17(22)12-10-18-16-13(14(11-4-5-11)19-20(16)2)15(12)21-6-8-23-9-7-21/h10-11H,3-9H2,1-2H3
- Stored Murcko scaffold
- n1ccc(c2c1[nH]nc2C3CC3)N4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 26728810