Molecule card · MolClass #29433
16953147
16953147: 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
- 16953147Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29433
- InChIKey
- VKTUBCRJUGVAEU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc3c(c1)c4nc2ccccc2n4(C3(=O))
- Standard InChI
- InChI=1S/C15H8N2O3/c18-14-9-6-5-8(15(19)20)7-10(9)13-16-11-3-1-2-4-12(11)17(13)14/h1-7H,(H,19,20)
- Stored Murcko scaffold
- n1c2ccccc2n3cc4ccccc4c13
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.
- 14722351#42067
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 16953147