Molecule card · MolClass #31415
47194540
47194540: 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
- 47194540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31415
- InChIKey
- VBYRNLRQVMTJIE-UHFFFAOYSA-N
- Canonical SMILES
- CCC3NC(=O)c1ccccc1N3(c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C16H15ClN2O/c1-2-15-18-16(20)13-8-3-4-9-14(13)19(15)12-7-5-6-11(17)10-12/h3-10,15H,2H2,1H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N2c3ccccc3[CH]NC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.689
- 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 · 47194540