Molecule card · MolClass #14824
1293718
1293718: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716886Antifungal Pump Inhibitors · compound_name3716886Mitochondrial Fusion · compound_name
- MolClass ID
- 14824
- InChIKey
- WPVYJCYRDATDRQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C3NCCc2c3(ncn2(C))
- Standard InChI
- InChI=1S/C12H17N5/c1-15-5-7-17(8-6-15)12-11-10(3-4-13-12)16(2)9-14-11/h3-4,9H,5-8H2,1-2H3
- Stored Murcko scaffold
- n1ccc2[nH]cnc2c1N3CCNCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.343
- 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 · 1293718
Antifungal Pump Inhibitors
Dataset #18 · 3716886
Mitochondrial Fusion
Dataset #19 · 3716886