Molecule card · MolClass #31803
49735158
49735158: 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
- 49735158Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31803
- InChIKey
- BXTYSAHAUFQCEP-UHFFFAOYSA-N
- Canonical SMILES
- CSc1cccc(c1)NC(=O)CCCN4C(=O)c2cccn2c3cccnc34
- Standard InChI
- InChI=1S/C21H20N4O2S/c1-28-16-7-2-6-15(14-16)23-19(26)10-5-13-25-20-17(8-3-11-22-20)24-12-4-9-18(24)21(25)27/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,23,26)
- Stored Murcko scaffold
- n1cccc-2c1N([CH]c3cccn32)CCC[CH]Nc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 49735158