Molecule card · MolClass #30200
7974952
7974952: 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
- 7974952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30200
- InChIKey
- HRAMTWPDMUYPFA-BUHFOSPRSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c3nnn(C1CCCCC1)c3(NC2CCCCC2)
- Standard InChI
- InChI=1S/C19H31N5O/c1-23(2)14-13-17(25)18-19(20-15-9-5-3-6-10-15)24(22-21-18)16-11-7-4-8-12-16/h13-16,20H,3-12H2,1-2H3/b14-13+
- Stored Murcko scaffold
- n1nn(c(c1)NC2CCCCC2)C3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.603
- 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 · 7974952