Molecule card · MolClass #27949
26728848
26728848: 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
- 26728848Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27949
- InChIKey
- NLDVJSPNIOMLOR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)OC3CCCCc2cccnc23
- Standard InChI
- InChI=1S/C17H18N2O2/c20-17(19-14-9-2-1-3-10-14)21-15-11-5-4-7-13-8-6-12-18-16(13)15/h1-3,6,8-10,12,15H,4-5,7,11H2,(H,19,20)
- Stored Murcko scaffold
- n1cccc2c1C(O[CH]Nc3ccccc3)CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.228
- 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 · 26728848