Molecule card · MolClass #28800
57260411
57260411: 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
- 57260411Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28800
- InChIKey
- HBSRLOWDQFONIM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n2ccnc2SCC(=O)C4=C(N)N(C3CC3)C(=O)NC4(=O)
- Standard InChI
- InChI=1S/C20H21N5O3S/c1-11-3-4-14(9-12(11)2)24-8-7-22-20(24)29-10-15(26)16-17(21)25(13-5-6-13)19(28)23-18(16)27/h3-4,7-9,13H,5-6,10,21H2,1-2H3,(H,23,27,28)
- Stored Murcko scaffold
- n1ccn(c1SC[CH]C=2[CH]N[CH]N(C2)C3CC3)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.793
- 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 · 57260411