Molecule card · MolClass #34799
22414501
22414501: 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
- 22414501Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34799
- InChIKey
- CEKLPOBZTRVJRC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(C)OC(N)=C(C#N)C2(c1c(C)nn(C)c1(C))
- Standard InChI
- InChI=1S/C15H18N4O3/c1-7-11(8(2)19(4)18-7)13-10(6-16)14(17)22-9(3)12(13)15(20)21-5/h13H,17H2,1-5H3
- Stored Murcko scaffold
- n1cc(c[nH]1)C2C=COC=C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.618
- 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 · 22414501