Molecule card · MolClass #27114
49674602
49674602: 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
- 49674602Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27114
- InChIKey
- IKLKJTFARODVHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC1(CCCCO1)(CO2)
- Standard InChI
- InChI=1S/C7H11NO3/c9-6-8-7(5-10-6)3-1-2-4-11-7/h1-5H2,(H,8,9)
- Stored Murcko scaffold
- O1[CH]NC2(OCCCC2)C1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 157.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.513
- 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 · 49674602