Molecule card · MolClass #28313
3711353
3711353: 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
- 3711353Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28313
- InChIKey
- JRCICVPQCULWQR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1nnc(O)c2ccccc12)Nc3cccc(c3)c5nnc4CCCCCn45
- Standard InChI
- InChI=1S/C23H22N6O2/c30-21(14-19-17-9-3-4-10-18(17)23(31)28-25-19)24-16-8-6-7-15(13-16)22-27-26-20-11-2-1-5-12-29(20)22/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,28,31)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]Nc3cccc(c3)-c4nnc5n4CCCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.39
- 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 · 3711353