Molecule card · MolClass #29711
7967001
7967001: 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
- 7967001Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29711
- InChIKey
- CDFXHDABQJDUAK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3CN(CC(C#N)=C3(c2(cc1(OC))))C4CCCCC4
- Standard InChI
- InChI=1S/C21H27N3O2/c1-25-19-10-15-8-9-23-14-24(17-6-4-3-5-7-17)13-16(12-22)21(23)18(15)11-20(19)26-2/h10-11,17H,3-9,13-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)C3=CCN(CN3CC2)C4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 7967001