Molecule card · MolClass #29978
85271193
85271193: 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
- 85271193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29978
- InChIKey
- KPVYSTPSCYHQPD-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)C(=O)COC(=O)C2=COCCO2
- Standard InChI
- InChI=1S/C13H19NO5/c1-10-3-2-4-14(7-10)12(15)9-19-13(16)11-8-17-5-6-18-11/h8,10H,2-7,9H2,1H3
- Stored Murcko scaffold
- O([CH]C=1OCCOC1)C[CH]N2CCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.022
- 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 · 85271193