Molecule card · MolClass #28243
17431950
17431950: 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
- 17431950Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28243
- InChIKey
- VGVCRIXBBPXDMO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=2CSC(=NN=2)NC(=O)CSc4nnc5c3ccccc3n(C)c5(n4)
- Standard InChI
- InChI=1S/C22H19N7OS2/c1-13-7-9-14(10-8-13)16-11-31-21(27-25-16)23-18(30)12-32-22-24-20-19(26-28-22)15-5-3-4-6-17(15)29(20)2/h3-10H,11-12H2,1-2H3,(H,23,27,30)
- Stored Murcko scaffold
- n1nc2c(nc1SC[CH]NC3=NN=C(c4ccccc4)CS3)[nH]c5ccccc25
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.
- 17433246#50753
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.486
- 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 · 17431950