Molecule card · MolClass #27768
24805137
24805137: 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
- 24805137Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27768
- InChIKey
- CTEDKPDANDUHQL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc5c(c1)C(=O)C=2CCC4C=2N5(CCN4(CC3CO3))
- Standard InChI
- InChI=1S/C18H20N2O2/c1-11-2-4-15-14(8-11)18(21)13-3-5-16-17(13)20(15)7-6-19(16)9-12-10-22-12/h2,4,8,12,16H,3,5-7,9-10H2,1H3
- Stored Murcko scaffold
- O1CC1CN2CCN3c4ccccc4[CH]C5=C3C2CC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.98
- 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 · 24805137