Molecule card · MolClass #16310
3119895
3119895: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26668540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16310
- InChIKey
- OUTRNROAVINECG-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(CC(O)Cn2c3ccccc3(c1CCN(C)C(=O)c12))c(C)c4Br
- Standard InChI
- InChI=1S/C20H23BrN4O2/c1-12-18(21)13(2)25(22-12)11-14(26)10-24-17-7-5-4-6-15(17)16-8-9-23(3)20(27)19(16)24/h4-7,14,26H,8-11H2,1-3H3
- Stored Murcko scaffold
- n1cccn1CCCn2c3ccccc3c4c2[CH][N]CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.385
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3119895
Antifungal Pump Inhibitors
Dataset #18 · 26668540