Molecule card · MolClass #26609
858721
858721: 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
- 858721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26609
- InChIKey
- JNPCSNWYTDDDSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NCCNC=1CCCC(=O)C=1)nc3ccccc23
- Standard InChI
- InChI=1S/C18H21N3O/c1-13-11-18(21-17-8-3-2-7-16(13)17)20-10-9-19-14-5-4-6-15(22)12-14/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)NCCNC3=C[CH]CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.959
- 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 · 858721