Molecule card · MolClass #31355
4245810
4245810: 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
- 4245810Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31355
- InChIKey
- WULCKMSMQDDXRS-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CCCCC3(c2ccccc2(C(NCC(=O)O)=N1)))
- Standard InChI
- InChI=1S/C16H20N2O2/c1-16-9-5-4-8-13(16)11-6-2-3-7-12(11)15(18-16)17-10-14(19)20/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)
- Stored Murcko scaffold
- N1=Cc2ccccc2C3CCCCC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.475
- 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 · 4245810