Molecule card · MolClass #27309
14742171
14742171: 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
- 14742171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27309
- InChIKey
- FUSKWFMIXSUSJN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)oc3c(ncnc23)NCC4CCCO4
- Standard InChI
- InChI=1S/C15H15N3O2/c1-2-6-12-11(5-1)13-14(20-12)15(18-9-17-13)16-8-10-4-3-7-19-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1NCC4OCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 14742171