Molecule card · MolClass #31744
24808697
24808697: 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
- 24808697Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31744
- InChIKey
- MKIGVKWUTCNDLG-GHRIWEEISA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))N4C(=O)C(=CC3CC=CCC3)SC4=S
- Standard InChI
- InChI=1S/C21H21N3O2S2/c1-14-18(20(26)24(22(14)2)16-11-7-4-8-12-16)23-19(25)17(28-21(23)27)13-15-9-5-3-6-10-15/h3-5,7-8,11-13,15H,6,9-10H2,1-2H3/b17-13+
- Stored Murcko scaffold
- S1[CH]N([CH]C1=CC2CC=CCC2)C3=CNN([CH]3)c4ccccc4
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
- 5
- 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
- 101.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.489
- 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 · 24808697