Molecule card · MolClass #29519
3715446
3715446: 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
- 3715446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29519
- InChIKey
- SQWWPLSNPMCMQP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(O)(c1ccc2NCCCc2(c1))C(F)(F)F
- Standard InChI
- InChI=1S/C13H14F3NO3/c1-20-11(18)12(19,13(14,15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,17,19H,2-3,6H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)NCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.145
- 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 · 3715446