Molecule card · MolClass #15627
1932423
1932423: 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
- 24806761Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15627
- InChIKey
- NGKDKYCLQPHIGR-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Cc1ccccc1C(=NN=C2CCCC2)N3)
- Standard InChI
- InChI=1S/C16H21N3/c1-16(2)11-12-7-3-6-10-14(12)15(17-16)19-18-13-8-4-5-9-13/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- N(N=C1CCCC1)=C2NCCc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.886
- 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 · 1932423
Antifungal Pump Inhibitors
Dataset #18 · 24806761