Molecule card · MolClass #30668
24779097
24779097: 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
- 24779097Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30668
- InChIKey
- KBNOQUAXNPWDEG-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(O)c4nsc(C(=O)Nc1ccc(cc1)N2CCCC(O)C2)c4(n3)
- Standard InChI
- InChI=1S/C18H19N5O3S/c1-10-19-14-15(17(25)20-10)22-27-16(14)18(26)21-11-4-6-12(7-5-11)23-8-2-3-13(24)9-23/h4-7,13,24H,2-3,8-9H2,1H3,(H,21,26)(H,19,20,25)
- Stored Murcko scaffold
- n1cnc2c(nsc2[CH]Nc3ccc(cc3)N4CCCCC4)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.86
- 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 · 24779097