Molecule card · MolClass #27508
24828645
24828645: 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
- 24828645Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27508
- InChIKey
- JXDDRDSPPIIJOQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc1ccccc1c4c(N)c2ccccc2n34
- Standard InChI
- InChI=1S/C16H13N3/c1-10-18-13-8-4-2-6-11(13)16-15(17)12-7-3-5-9-14(12)19(10)16/h2-9H,17H2,1H3
- Stored Murcko scaffold
- N1=Cn2c3ccccc3cc2-c4ccccc14
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.
- 1241597#13140
- 1373083#16629
- COc1ccc2N=C(C)n3c4ccccc4c(NC(C)=O)c3c2c1#151242
- CC(=O)Nc1c2ccccc2n2C(C)=Nc3ccc(Cl)cc3c21#151397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.052
- 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 · 24828645