Molecule card · MolClass #30446
24781390
24781390: 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
- 24781390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30446
- InChIKey
- QLPSUFKUPWGVHY-UHFFFAOYSA-N
- Canonical SMILES
- N=C2Oc3ccc1ccccc1c3(C=C2C(N)=S)
- Standard InChI
- InChI=1S/C14H10N2OS/c15-13-11(14(16)18)7-10-9-4-2-1-3-8(9)5-6-12(10)17-13/h1-7,15H,(H2,16,18)
- Stored Murcko scaffold
- O1[CH]C=Cc2c1ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.819
- 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 · 24781390