Molecule card · MolClass #34668
24806660
24806660: 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
- 24806660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34668
- InChIKey
- XMGBAJDKCRZPLQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1cc(nc(n1)N2CCCC2)N3CCCC3)c4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H23N7O3/c27-18(14-5-7-15(8-6-14)26(28)29)23-22-16-13-17(24-9-1-2-10-24)21-19(20-16)25-11-3-4-12-25/h5-8,13H,1-4,9-12H2,(H,23,27)(H,20,21,22)
- Stored Murcko scaffold
- n1c(nc(cc1NN[CH]c2ccccc2)N3CCCC3)N4CCCC4
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
- 7
- 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
- 116.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.822
- 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 · 24806660