Molecule card · MolClass #31485
7972149
7972149: 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
- 7972149Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31485
- InChIKey
- MNXZQFMWFYKCDE-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc(N)nc2CC(C)(C)CC(=O)c12
- Standard InChI
- InChI=1S/C13H19N3O/c1-4-5-8-11-9(16-12(14)15-8)6-13(2,3)7-10(11)17/h4-7H2,1-3H3,(H2,14,15,16)
- Stored Murcko scaffold
- n1cnc2c(c1)[CH]CCC2
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.
- 1439388#15161
- 7974858#36515
- 14723934#38038
- CCCCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1#151101
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.891
- 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 · 7972149