Molecule card · MolClass #30650
47197474
47197474: 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
- 47197474Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30650
- InChIKey
- JQDVZRAJNPHRDQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCCC(=O)N1CCCC(C1)N(C)CCc2ccccc2
- Standard InChI
- InChI=1S/C19H29N3O2/c1-16(23)20-12-10-19(24)22-13-6-9-18(15-22)21(2)14-11-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-15H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- [N]1CCCC(NCCc2ccccc2)C1
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.446
- 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 · 47197474