Molecule card · MolClass #33826
847055
847055: 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
- 847055Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33826
- InChIKey
- MMJBHLFXXGQKBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2cc(N1CCCC(C1)C(=O)NCC)n3ncnc3(n2)
- Standard InChI
- InChI=1S/C16H24N6O/c1-3-6-13-9-14(22-16(20-13)18-11-19-22)21-8-5-7-12(10-21)15(23)17-4-2/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)
- Stored Murcko scaffold
- n1cnn2c1nccc2N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.005
- 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 · 847055