Molecule card · MolClass #31784
49713836
49713836: 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
- 49713836Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31784
- InChIKey
- HQMPZXHJADPLRQ-AHRSYUTCSA-N
- Canonical SMILES
- CCN2C(C)C(C(=O)OC)C(N=C2(NCCc1cccnc1))c3ccccc3
- Standard InChI
- InChI=1S/C22H28N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15-16,19-20H,4,12,14H2,1-3H3,(H,24,25)/t16-,19-,20+/m1/s1
- Stored Murcko scaffold
- n1cccc(c1)CCNC2=NC(c3ccccc3)CCN2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.36
- 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 · 49713836