Molecule card · MolClass #29590
24799709
24799709: 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
- 24799709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29590
- InChIKey
- SGJSZCPFYGMNAM-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(CN2CCc1c(ccs1)C2)c(n3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C18H18FN3S/c1-21-10-14(18(20-21)15-4-2-3-5-16(15)19)12-22-8-6-17-13(11-22)7-9-23-17/h2-5,7,9-10H,6,8,11-12H2,1H3
- Stored Murcko scaffold
- n1[nH]cc(c1-c2ccccc2)CN3Cc4ccsc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · 24799709