Molecule card · MolClass #29395
56463287
56463287: 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
- 56463287Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29395
- InChIKey
- IPSYPUKKXMNCNQ-PFHKOEEOSA-N
- Canonical SMILES
- CNC(=O)C1OC(C(O)C1(O))n4cnc3c(NCc2cccc(c2)I)nc(nc34)Cl
- Standard InChI
- InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NCc4ccccc4
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.
- LOPAC 00021#160
- LOPAC 00024#205
- LOPAC 00817#279
- LOPAC 00047#612
- LOPAC 00055#745
- 40297-54-9#9015
- 24867507#9363
- 24867472#9369
- 11957503#9480
- 103344811#25290
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 544.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.911
- 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 · 56463287