Molecule card · MolClass #29008
89854524
89854524: 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
- 89854524Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29008
- InChIKey
- VLAJVVDDZDRWAX-GOEBONIOSA-N
- Canonical SMILES
- O=C3NC1CC=CC1N(Cc2cccs2)c4ccccc34
- Standard InChI
- InChI=1S/C17H16N2OS/c20-17-13-6-1-2-8-15(13)19(11-12-5-4-10-21-12)16-9-3-7-14(16)18-17/h1-6,8-10,14,16H,7,11H2,(H,18,20)/t14-,16+/m0/s1
- Stored Murcko scaffold
- s1cccc1CN2c3ccccc3[CH]NC4CC=CC24
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.006
- 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 · 89854524