Molecule card · MolClass #30501
24790763
24790763: 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
- 24790763Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30501
- InChIKey
- MCVDGIKKKDIGHP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(nn3(c(C)c2(Cc1ccccc1Cl)))SCC(=O)O
- Standard InChI
- InChI=1S/C16H15ClN4O2S/c1-9-12(7-11-5-3-4-6-13(11)17)10(2)21-15(18-9)19-16(20-21)24-8-14(22)23/h3-6H,7-8H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1cnn2cc(cnc12)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.872
- 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 · 24790763