Molecule card · MolClass #28397
7972754
7972754: 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
- 7972754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28397
- InChIKey
- ZJPPZLOGRKAZHT-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4ccccc4(Cn2c3ccccc3(nc2(c1cscn1)))
- Standard InChI
- InChI=1S/C18H12N4S/c19-9-13-5-1-2-6-14(13)10-22-17-8-4-3-7-15(17)21-18(22)16-11-23-12-20-16/h1-8,11-12H,10H2
- Stored Murcko scaffold
- n1cscc1-c2nc3ccccc3n2Cc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.911
- 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 · 7972754