Molecule card · MolClass #27630
4250181
4250181: 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
- 4250181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27630
- InChIKey
- CDZTXDKEMUFKOE-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(C)(CC=3C(C#N)=C(N)N(c1ccccc1)C(=O)C=3(CO2))
- Standard InChI
- InChI=1S/C18H19N3O2/c1-3-18(2)9-13-14(10-19)16(20)21(12-7-5-4-6-8-12)17(22)15(13)11-23-18/h4-8H,3,9,11,20H2,1-2H3
- Stored Murcko scaffold
- O1CC=2[CH]N(C=CC2CC1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 4250181