Molecule card · MolClass #29036
49648935
49648935: 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
- 49648935Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29036
- InChIKey
- NMCLAXHIFTYHBN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(C)c1(O))CC3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C17H17NO3/c1-10-7-11(9-15(21-2)16(10)19)8-13-12-5-3-4-6-14(12)18-17(13)20/h3-7,9,13,19H,8H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]Nc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 49648935