Molecule card · MolClass #31130
49824666
49824666: 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
- 49824666Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31130
- InChIKey
- MKVZPSACUFEDET-LJQANCHMSA-N
- Canonical SMILES
- [N-]=[N+]=NCC(c1ccccc1)N2CCN(CCC2(=O))Cc3ccccc3
- Standard InChI
- InChI=1S/C20H23N5O/c21-23-22-15-19(18-9-5-2-6-10-18)25-14-13-24(12-11-20(25)26)16-17-7-3-1-4-8-17/h1-10,19H,11-16H2/t19-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CCN(Cc3ccccc3)CC2
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
- 5
- 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
- 35.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.976
- 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 · 49824666