Molecule card · MolClass #31903
49723246
49723246: 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
- 49723246Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31903
- InChIKey
- XKXJKJCCMZACGA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc2c(cnn2(C(=O)CCC(=O)NCc1cccc(c1)Cl))c3
- Standard InChI
- InChI=1S/C19H18ClN3O2/c1-13-5-6-17-15(9-13)12-22-23(17)19(25)8-7-18(24)21-11-14-3-2-4-16(20)10-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1cc2ccccc2n1[CH]CC[CH]NCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.819 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.644
- 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 · 49723246