Molecule card · MolClass #33008
24791222
24791222: 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
- 24791222Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33008
- InChIKey
- HNDALWSMSPYTAU-LZYBPNLTSA-N
- Canonical SMILES
- CC(=NNC(=O)CC#N)C1=Cc2ccc(O)cc2(OC1(=O))
- Standard InChI
- InChI=1S/C14H11N3O4/c1-8(16-17-13(19)4-5-15)11-6-9-2-3-10(18)7-12(9)21-14(11)20/h2-3,6-7,18H,4H2,1H3,(H,17,19)/b16-8+
- Stored Murcko scaffold
- O1[CH]C=Cc2ccccc12
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.
- LOPAC 00840#284
- LOPAC 01095#797
- coumarin#1231
- 3-Acetamidocoumarin#1305
- 3-Acetylcoumarin#1894
- Scopoletin#1897
- Esculetin#1908
- Hymecromone#1979
- PRENYLETIN#2162
- FRAXIDIN METHYL ETHER#2169
- HERNIARIN#2191
- OSTHOL#2201
- CITROPTEN#2256
- 3-HYDROXYCOUMARIN#2308
- 2107-76-8#2793
- 26093-31-2#3023
- 91-44-1#3660
- 92-48-8#3769
- 35231-44-8#3869
- 41934-47-8#6021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 111.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.034
- 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 · 24791222