Molecule card · MolClass #31220
49672585
49672585: 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
- 49672585Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31220
- InChIKey
- LCSCCQQCJKILBW-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3ccccc3(COC(=O)C1=CC(=O)c2ccccc2(O1))
- Standard InChI
- InChI=1S/C18H11NO4/c19-10-12-5-1-2-6-13(12)11-22-18(21)17-9-15(20)14-7-3-4-8-16(14)23-17/h1-9H,11H2
- Stored Murcko scaffold
- O([CH]C=1Oc2ccccc2[CH]C1)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 49672585