Molecule card · MolClass #32900
49677683
49677683: 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
- 49677683Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32900
- InChIKey
- AMNLJNNMHGBVNF-UHFFFAOYSA-N
- Canonical SMILES
- COCCN4C(=O)c3c(nc2N(CCc1ccccc1)CC(C)Cn23)N(C)C4(=O)
- Standard InChI
- InChI=1S/C21H27N5O3/c1-15-13-24(10-9-16-7-5-4-6-8-16)20-22-18-17(26(20)14-15)19(27)25(11-12-29-3)21(28)23(18)2/h4-8,15H,9-14H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc3n(c2c1)CCCN3CCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.821
- 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 · 49677683