Molecule card · MolClass #31879
85272454
85272454: 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
- 85272454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31879
- InChIKey
- KSLVWMZNUSXHKE-VIFPVBQESA-N
- Canonical SMILES
- COC(=O)C(CC(C)C)NC(=O)Cn2cnc1c2(nc(N)nc1SC)
- Standard InChI
- InChI=1S/C15H22N6O3S/c1-8(2)5-9(14(23)24-3)18-10(22)6-21-7-17-11-12(21)19-15(16)20-13(11)25-4/h7-9H,5-6H2,1-4H3,(H,18,22)(H2,16,19,20)/t9-/m0/s1
- Stored Murcko scaffold
- n1cnc2[nH]cnc2c1
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 00043#451
- LOPAC 01036#696
- theophylline#1242
- 22181-94-8#3047
- 88492-34-6#3974
- 7269-60-5#4738
- 700-00-5#4899
- 73-24-5#4953
- 5667-20-9#4981
- 58-55-9#5149
- 133762-79-5#5447
- 133762-85-3#5470
- 6112-76-1#5856
- 133762-81-9#6034
- 452-06-2#6207
- 938-55-6#6579
- 104789-46-0#6708
- 133762-83-1#7355
- 7269-57-0#7623
- 58-55-9#7676
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.634
- 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 · 85272454