Molecule card · MolClass #29201
26664582
26664582: 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
- 26664582Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29201
- InChIKey
- ZJDCRMICJIXCMT-UHFFFAOYSA-N
- Canonical SMILES
- OCCn2nnnc2(Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])
- Standard InChI
- InChI=1S/C9H8N8O7/c18-2-1-14-9(11-12-13-14)10-8-6(16(21)22)3-5(15(19)20)4-7(8)17(23)24/h3-4,18H,1-2H2,(H,10,11,13)
- Stored Murcko scaffold
- n1n[nH]c(n1)Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 205.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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 · 26664582