Molecule card · MolClass #30659
26727977
26727977: 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
- 26727977Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30659
- InChIKey
- OFBAIWAGKDQOJF-HCCKASOXSA-N
- Canonical SMILES
- CC(O)C2CNC(=O)C(=O)N2(CC1CCCCC1)
- Standard InChI
- InChI=1S/C13H22N2O3/c1-9(16)11-7-14-12(17)13(18)15(11)8-10-5-3-2-4-6-10/h9-11,16H,2-8H2,1H3,(H,14,17)/t9?,11-/m1/s1
- Stored Murcko scaffold
- [CH]1[CH]N(CCN1)CC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.915
- 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 · 26727977