Molecule card · MolClass #29329
7974383
7974383: 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
- 7974383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29329
- InChIKey
- KPXVMHSEGZWIOA-XNTDXEJSSA-N
- Canonical SMILES
- Oc2cccc(C=NCc1ccccc1)c2(O)
- Standard InChI
- InChI=1S/C14H13NO2/c16-13-8-4-7-12(14(13)17)10-15-9-11-5-2-1-3-6-11/h1-8,10,16-17H,9H2/b15-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Cc2ccccc2
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.
- 24813829#47964
- BTB 00693#65455
- PD 00408#81119
- S 03802#81234
- Clc1cc(Cl)cc(C=NCc2ccccc2)c1#150751
- Oc1c(I)cc(I)cc1C=NCc1ccc(F)cc1#151818
- CC(=NCc1ccc(Cl)c(Cl)c1)c1ccccc1O#151850
- Brc1cccc(C=NCc2ccccc2)c1#154155
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.639
- 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 · 7974383