Molecule card · MolClass #31167
17513804
17513804: 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
- 17513804Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31167
- InChIKey
- GRNMHBUDAIEHKO-WOJGMQOQSA-N
- Canonical SMILES
- CCCCCCN2C=CC(=CC=C(C#N)C#N)c1ccccc12
- Standard InChI
- InChI=1S/C20H21N3/c1-2-3-4-7-13-23-14-12-18(11-10-17(15-21)16-22)19-8-5-6-9-20(19)23/h5-6,8-12,14H,2-4,7,13H2,1H3/b18-11+
- Stored Murcko scaffold
- c1ccc2NC=C[CH]c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.004
- 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 · 17513804