Molecule card · MolClass #33004
26667332
26667332: 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
- 26667332Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33004
- InChIKey
- HHDMAKDBPXTCHI-UHFFFAOYSA-N
- Canonical SMILES
- CCNc4nc(N)c(C(=O)C23(CC1CC(CC(C1)C2)C3))s4
- Standard InChI
- InChI=1S/C16H23N3OS/c1-2-18-15-19-14(17)12(21-15)13(20)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,2-8,17H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1csc(c1)[CH]C23CC4CC(CC(C4)C2)C3
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.
- 24781700#41135
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
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 26667332