Molecule card · MolClass #32708
14736820
14736820: 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
- 14736820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32708
- InChIKey
- SFMCCXMEPNMTTL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn4c(O)c5CCCc5(nc4(c1c3cccc2ccccc23))
- Standard InChI
- InChI=1S/C20H17N3O/c1-12-18(15-9-4-7-13-6-2-3-8-14(13)15)19-21-17-11-5-10-16(17)20(24)23(19)22-12/h2-4,6-9,24H,5,10-11H2,1H3
- Stored Murcko scaffold
- n1cc(c2nc3c(cn12)CCC3)-c4cccc5ccccc54
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.515
- 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 · 14736820