Molecule card · MolClass #30011
22412492
22412492: 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
- 22412492Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30011
- InChIKey
- FAVTWGFHIVCUTG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(n1)nc(c(C)c2Cl)N3CCCCC3
- Standard InChI
- InChI=1S/C15H18ClN3/c1-10-6-7-12-13(16)11(2)15(18-14(12)17-10)19-8-4-3-5-9-19/h6-7H,3-5,8-9H2,1-2H3
- Stored Murcko scaffold
- n1cccc2ccc(nc12)N3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.168
- 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 · 22412492