Molecule card · MolClass #27945
845964
845964: 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
- 845964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27945
- InChIKey
- QACNOOBCXBTCKN-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C2CCN(Cc1ccccc1)CC2=C(S)SC3(=N)
- Standard InChI
- InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(20)21-15(13)18/h1-5,18,20H,6-7,9-10H2
- Stored Murcko scaffold
- S1[CH]C=C2C(=C1)CN(Cc3ccccc3)CC2
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
- 114.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.047
- 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 · 845964