Molecule card · MolClass #32554
49674311
49674311: 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
- 49674311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32554
- InChIKey
- NVWTUWUNSYQWJP-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)CN1CCN(CC1)c3cc2ccccc2c(n3)Cl
- Standard InChI
- InChI=1S/C18H23ClN4O/c1-2-7-20-17(24)13-22-8-10-23(11-9-22)16-12-14-5-3-4-6-15(14)18(19)21-16/h3-6,12H,2,7-11,13H2,1H3,(H,20,24)
- Stored Murcko scaffold
- n1cc2ccccc2cc1N3CCNCC3
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
- 5
- 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
- 48.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.4
- 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 · 49674311