Molecule card · MolClass #29580
14745318
14745318: 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
- 14745318Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29580
- InChIKey
- OVPIKLLDBBCKHS-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cnn(c1(N))c4ncnc3c4(cc(c2ccccc2)s3)
- Standard InChI
- InChI=1S/C16H10N6S/c17-7-11-8-21-22(14(11)18)15-12-6-13(10-4-2-1-3-5-10)23-16(12)20-9-19-15/h1-6,8-9H,18H2
- Stored Murcko scaffold
- n1cnc(c2cc(sc12)-c3ccccc3)-n4nccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.343
- 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 · 14745318