Molecule card · MolClass #28828
24818066
24818066: 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
- 24818066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28828
- InChIKey
- LGIPCWMQMPTZDX-UHFFFAOYSA-N
- Canonical SMILES
- CSc2nnc(N)n2(C(=O)Nc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C10H10ClN5OS/c1-18-10-15-14-8(12)16(10)9(17)13-7-4-2-6(11)3-5-7/h2-5H,1H3,(H2,12,14)(H,13,17)
- Stored Murcko scaffold
- n1ncn(c1)[CH]Nc2ccccc2
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.
- 24817984#38888
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.104
- 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 · 24818066