Molecule card · MolClass #30408
4256021
4256021: 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
- 4256021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30408
- InChIKey
- BQCXKGFNZRMOPX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(N)c2c(c1cccnc1)c4CCCc4(nc2s3)
- Standard InChI
- InChI=1S/C16H12N4S/c17-7-12-15(18)14-13(9-3-2-6-19-8-9)10-4-1-5-11(10)20-16(14)21-12/h2-3,6,8H,1,4-5,18H2
- Stored Murcko scaffold
- n1cccc(c1)-c2c3ccsc3nc4c2CCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.527
- 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 · 4256021