Molecule card · MolClass #30275
22412201
22412201: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22412201Antifungal Pump Inhibitors · compound_name22412201Mitochondrial Fusion · compound_name
- MolClass ID
- 30275
- InChIKey
- CIQLQGHKJBGERM-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(Cc1cccc(c1)C(=O)Nn2cc(cn2)[N+](=O)[O-])c(C)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N7O5/c1-10-15(23(27)28)11(2)20(18-10)8-12-4-3-5-13(6-12)16(24)19-21-9-14(7-17-21)22(25)26/h3-7,9H,8H2,1-2H3,(H,19,24)
- Stored Murcko scaffold
- n1cccn1N[CH]c2cccc(c2)Cn3nccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.276
- 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 · 22412201
Mitochondrial Fusion
Dataset #19 · 22412201