Molecule card · MolClass #30951
49731460
49731460: 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
- 49731460Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30951
- InChIKey
- AZWJXIVYDKJMKF-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC(=O)N4N=C(N1CCCC(C1)C(=O)NC2CCCCC2(C))SC4(=N3)
- Standard InChI
- InChI=1S/C19H27N5O2S/c1-12-6-3-4-8-15(12)21-17(26)14-7-5-9-23(11-14)19-22-24-16(25)10-13(2)20-18(24)27-19/h10,12,14-15H,3-9,11H2,1-2H3,(H,21,26)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NC4CCCCC4)C3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.766
- 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 · 49731460