Molecule card · MolClass #27493
22404979
22404979: 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
- 22404979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27493
- InChIKey
- RFTLVGJWPYRLLQ-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CSC2=Nc4c(C(=O)N2(N=1))c3CCCCc3s4
- Standard InChI
- InChI=1S/C13H13N3OS2/c1-7-6-18-13-14-11-10(12(17)16(13)15-7)8-4-2-3-5-9(8)19-11/h2-6H2,1H3
- Stored Murcko scaffold
- N=1c2sc3c(c2[CH]N4N=CCSC14)CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.839
- 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 · 22404979