Molecule card · MolClass #25567
24783716
24783716: 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
- 24783716Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25567
- InChIKey
- RNPKETKCTOFXJM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)oc3cc2C(=NN=Cn2c34)S
- Standard InChI
- InChI=1S/C12H7N3OS/c17-12-8-5-10-11(15(8)6-13-14-12)7-3-1-2-4-9(7)16-10/h1-6H,(H,14,17)
- Stored Murcko scaffold
- N=1N=Cn2c(C1)cc3oc4ccccc4c32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.579
- 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 · 24783716