Molecule card · MolClass #30942
14747069
14747069: 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
- 14747069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30942
- InChIKey
- AQUTVKRVPVYJCH-UHFFFAOYSA-N
- Canonical SMILES
- Nn3c(Cc2cccc1ccccc12)nnc3SCN5N=Nc4ccccc4C5(=O)
- Standard InChI
- InChI=1S/C21H17N7OS/c22-28-19(12-15-8-5-7-14-6-1-2-9-16(14)15)24-25-21(28)30-13-27-20(29)17-10-3-4-11-18(17)23-26-27/h1-11H,12-13,22H2
- Stored Murcko scaffold
- n1nc([nH]c1SCN2N=Nc3ccccc3[CH]2)Cc4cccc5ccccc54
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.418
- 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 · 14747069