Molecule card · MolClass #31259
26671560
26671560: 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
- 26671560Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31259
- InChIKey
- MKDQKKFKZDPVME-RTKIROINSA-N
- Canonical SMILES
- OC1COC(CC1(O))Nc2ccc(cc2)N=Nc3ccccc3
- Standard InChI
- InChI=1S/C17H19N3O3/c21-15-10-17(23-11-16(15)22)18-12-6-8-14(9-7-12)20-19-13-4-2-1-3-5-13/h1-9,15-18,21-22H,10-11H2/t15-,16+,17?/m0/s1
- Stored Murcko scaffold
- N(=Nc1ccc(cc1)NC2OCCCC2)c3ccccc3
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.
- 24817483#42926
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.003
- 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 · 26671560