Molecule card · MolClass #27285
845860
845860: 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
- 845860Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27285
- InChIKey
- MYIFKGWBTWJXQM-UHFFFAOYSA-N
- Canonical SMILES
- OCC1(CO)(COC(N1)c2cccnc2)
- Standard InChI
- InChI=1S/C10H14N2O3/c13-5-10(6-14)7-15-9(12-10)8-2-1-3-11-4-8/h1-4,9,12-14H,5-7H2
- Stored Murcko scaffold
- n1cccc(c1)C2OCCN2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.265
- 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 · 845860