Molecule card · MolClass #31116
24809855
24809855: 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
- 24809855Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31116
- InChIKey
- FBPPQZHEQNWEFW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N(Cc1ccco1)Cc3cc2cccc(C)c2n4nnnc34
- Standard InChI
- InChI=1S/C19H19N5O2/c1-3-17(25)23(12-16-8-5-9-26-16)11-15-10-14-7-4-6-13(2)18(14)24-19(15)20-21-22-24/h4-10H,3,11-12H2,1-2H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)C[N]Cc4occc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.333
- 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 · 24809855