Molecule card · MolClass #28880
49674601
49674601: 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
- 49674601Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28880
- InChIKey
- KTWGVHFTXVIIAD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)CC12(CCCCC2(NC(=O)O1))
- Standard InChI
- InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(13)14-11(16)18-13/h9H,4-8H2,1-3H3,(H,14,16)
- Stored Murcko scaffold
- O1[CH]NC2CCCCC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.122
- 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 · 49674601