Molecule card · MolClass #28374
57261721
57261721: 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
- 57261721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28374
- InChIKey
- NVGZWPNIWQIGCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)c1ccc(o1)Br)NNC(=O)c3nnc(O)c2ccccc23
- Standard InChI
- InChI=1S/C16H12BrN5O5/c17-11-6-5-10(27-11)15(25)18-7-12(23)19-22-16(26)13-8-3-1-2-4-9(8)14(24)21-20-13/h1-6H,7H2,(H,18,25)(H,19,23)(H,21,24)(H,22,26)
- Stored Murcko scaffold
- n1nc([CH]NN[CH]CN[CH]c2occc2)c3ccccc3c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.297
- 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 · 57261721