Molecule card · MolClass #30940
49666005
49666005: 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
- 49666005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30940
- InChIKey
- LSIPSBSVYAELHE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2c(C)nc3c(cnn3(c2(N)))c4ccsc4
- Standard InChI
- InChI=1S/C18H16N4OS/c1-11-16(12-3-5-14(23-2)6-4-12)17(19)22-18(21-11)15(9-20-22)13-7-8-24-10-13/h3-10H,19H2,1-2H3
- Stored Murcko scaffold
- n1cc(cn2ncc(-c3cscc3)c12)-c4ccccc4
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.
- 3176337#15441
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.833
- 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 · 49666005