Molecule card · MolClass #29999
17433665
17433665: 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
- 17433665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29999
- InChIKey
- GMBVVHXSKFASRR-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CC1Nc3cccc2cccc(NC1(=O))c23
- Standard InChI
- InChI=1S/C14H13N3O2/c15-12(18)7-11-14(19)17-10-6-2-4-8-3-1-5-9(16-11)13(8)10/h1-6,11,16H,7H2,(H2,15,18)(H,17,19)
- Stored Murcko scaffold
- c1cc2cccc3NC[CH]Nc(c1)c23
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.423
- 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 · 17433665