Molecule card · MolClass #28960
47195885
47195885: 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
- 47195885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28960
- InChIKey
- RROMZQOFYWOWAP-UHFFFAOYSA-N
- Canonical SMILES
- CCC1=CC2CC(C1)c3c(N)c4cc(ccc4(nc3(C2)))Cl
- Standard InChI
- InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CC4C=CCC3C4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.095
- 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 · 47195885