Molecule card · MolClass #34136
85149069
85149069: 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
- 85149069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34136
- InChIKey
- LQVXXKCERJYUSR-UHFFFAOYSA-N
- Canonical SMILES
- NC=2C=CN(CC(=O)NCCc1ccccn1)C(=O)N=2
- Standard InChI
- InChI=1S/C13H15N5O2/c14-11-5-8-18(13(20)17-11)9-12(19)16-7-4-10-3-1-2-6-15-10/h1-3,5-6,8H,4,7,9H2,(H,16,19)(H2,14,17,20)
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C[CH]NCCc2ncccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.932
- 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 · 85149069