Molecule card · MolClass #15978
3026729
3026729: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4258201Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15978
- InChIKey
- JUKCAZNRXXXWQP-UHFFFAOYSA-N
- Canonical SMILES
- CC2NNC(NCCc1ccccc1)N(N)C2(=O)
- Standard InChI
- InChI=1S/C12H15N5O/c1-9-11(18)17(13)12(16-15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3,(H,14,16)
- Stored Murcko scaffold
- N=1N=C(N[CH]C1)NCCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.601
- 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 · 3026729
Antifungal Pump Inhibitors
Dataset #18 · 4258201