Molecule card · MolClass #35511
842195
842195: 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
- 842195Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35511
- InChIKey
- YJKJJNYITUWYHD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc2c(c1CCCCc1s2)c4nnc(n34)SCC(=O)NCc5ccco5
- Standard InChI
- InChI=1S/C19H19N5O2S2/c1-11-21-18-16(13-6-2-3-7-14(13)28-18)17-22-23-19(24(11)17)27-10-15(25)20-9-12-5-4-8-26-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,25)
- Stored Murcko scaffold
- n1nc2c3c(ncn2c1SC[CH]NCc4occc4)sc5c3CCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.584
- 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 · 842195