Molecule card · MolClass #31095
7967245
7967245: 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
- 7967245Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31095
- InChIKey
- LPZPNYHQOPXYFG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3CC(c2ccccc2(C))n4nc(N)nc4(N3)
- Standard InChI
- InChI=1S/C20H23N5O/c1-3-26-15-10-8-14(9-11-15)17-12-18(16-7-5-4-6-13(16)2)25-20(22-17)23-19(21)24-25/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.157
- 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 · 7967245