Molecule card · MolClass #15184
1939175
1939175: 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
- 7973956Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15184
- InChIKey
- XBWMSYWCFJNHTQ-OCKHKDLRSA-N
- Canonical SMILES
- CC(=C)C2CCC(C)=C2(CC(C)(C)C=Nn1cnnc1)
- Standard InChI
- InChI=1S/C16H24N4/c1-12(2)14-7-6-13(3)15(14)8-16(4,5)9-19-20-10-17-18-11-20/h9-11,14H,1,6-8H2,2-5H3/b19-9-
- Stored Murcko scaffold
- n1ncn(N=CCCC2=CCCC2)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.788
- 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 · 1939175
Antifungal Pump Inhibitors
Dataset #18 · 7973956