Molecule card · MolClass #29937
47193997
47193997: 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
- 47193997Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29937
- InChIKey
- NLRFKXAWPLOXQO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3C1CCC(C=C1)N3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H19NO2/c1-2-19-16(18)15-12-8-10-14(11-9-12)17(15)13-6-4-3-5-7-13/h3-8,10,12,14-15H,2,9,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CC3C=CC2CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.607
- 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 · 47193997