Molecule card · MolClass #31876
14742517
14742517: 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
- 14742517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31876
- InChIKey
- AFBOHANBLFMODT-UHFFFAOYSA-N
- Canonical SMILES
- COCCCn4nc2c(ccc1C(=O)c3ccccc3(C(=O)c12))c4(O)
- Standard InChI
- InChI=1S/C19H16N2O4/c1-25-10-4-9-21-19(24)14-8-7-13-15(16(14)20-21)18(23)12-6-3-2-5-11(12)17(13)22/h2-3,5-8,24H,4,9-10H2,1H3
- Stored Murcko scaffold
- n1[nH]cc2ccc3cc4ccccc4cc3c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.605
- 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 · 14742517