Molecule card · MolClass #29583
14737187
14737187: 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
- 14737187Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29583
- InChIKey
- LTHXSLFUXIYRPX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cnn2ccccc12)N3CCN(CC3)C4CCCCC4
- Standard InChI
- InChI=1S/C18H24N4O/c23-18(16-14-19-22-9-5-4-8-17(16)22)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2
- Stored Murcko scaffold
- n1cc([CH]N2CCN(CC2)C3CCCCC3)c4ccccn14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.516
- 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 · 14737187