Molecule card · MolClass #32997
47201841
47201841: 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
- 47201841Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32997
- InChIKey
- LPTVYSBITQDECD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccc2C(=O)OC(=Nc2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C16H11NO4/c1-10(18)20-12-7-8-13-14(9-12)17-15(21-16(13)19)11-5-3-2-4-6-11/h2-9H,1H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3ccccc3
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.
- 1014454#11303
- 1780843#16966
- 43#18563
- 47202504#32938
- COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1#151199
- Clc1cccc(c1)C1OC(=O)c2ccccc2N=1#152177
- Fc1cccc(c1)C1OC(=O)c2ccccc2N=1#152535
- COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1#152548
- Cc1cccc2N=C(OC(=O)c12)c1ccccc1#154527
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.966
- 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 · 47201841