Molecule card · MolClass #27631
26661681
26661681: 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
- 26661681Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27631
- InChIKey
- NWGIJBRDVFIBHQ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1CCCCc1c(nc2N3CCNCC3)c4ccco4
- Standard InChI
- InChI=1S/C18H20N4O/c19-12-15-13-4-1-2-5-14(13)17(16-6-3-11-23-16)21-18(15)22-9-7-20-8-10-22/h3,6,11,20H,1-2,4-5,7-10H2
- Stored Murcko scaffold
- n1c(cc2c(c1-c3occc3)CCCC2)N4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.934
- 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 · 26661681