Molecule card · MolClass #31041
51090193
51090193: 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
- 51090193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31041
- InChIKey
- URLKDRAVWWKPKE-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN2C(=O)N=C(N=C2(C=1))SCC(=O)N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C22H24N4O2S/c1-16-7-12-26-19(13-16)23-21(24-22(26)28)29-15-20(27)25-10-8-18(9-11-25)14-17-5-3-2-4-6-17/h2-7,12-13,18H,8-11,14-15H2,1H3
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SC[CH]N3CCC(Cc4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.563
- 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 · 51090193