Molecule card · MolClass #34400
49665230
49665230: 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
- 49665230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34400
- InChIKey
- VEABBDUXRVQIQY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1cccc2c1c(ccc2[N+](=O)[O-])C(=O)N3(O)
- Standard InChI
- InChI=1S/C12H6N2O5/c15-11-7-3-1-2-6-9(14(18)19)5-4-8(10(6)7)12(16)13(11)17/h1-5,17H
- Stored Murcko scaffold
- n1cc2cccc3cccc(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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 100.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.464
- 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 · 49665230