Molecule card · MolClass #29671
24786010
24786010: 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
- 24786010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29671
- InChIKey
- YTLGWADVUKISIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC(c2ccsc2)c4ccc3ccc(C)nc3c4(O)
- Standard InChI
- InChI=1S/C21H19N3OS/c1-13-7-9-22-18(11-13)24-19(16-8-10-26-12-16)17-6-5-15-4-3-14(2)23-20(15)21(17)25/h3-12,19,25H,1-2H3,(H,22,24)
- Stored Murcko scaffold
- n1ccccc1NC(c2cscc2)c3ccc4cccnc4c3
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
- 4
- 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
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.27
- 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 · 24786010