Molecule card · MolClass #35299
14731540
14731540: 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
- 14731540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35299
- InChIKey
- NTNZHZPNDRLUBD-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc1c(CCN(C1(C))C(=O)c2ccco2)cc3(O)
- Standard InChI
- InChI=1S/C16H17NO4/c1-10-12-9-15(20-2)13(18)8-11(12)5-6-17(10)16(19)14-4-3-7-21-14/h3-4,7-10,18H,5-6H2,1-2H3
- Stored Murcko scaffold
- o1cccc1[CH]N2Cc3ccccc3CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.592
- 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 · 14731540