Molecule card · MolClass #31188
7978105
7978105: 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
- 7978105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31188
- InChIKey
- MPPCYRDBSFFNGR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)NC(=C(C#N)C2(c1ccccc1Cl))SCSC
- Standard InChI
- InChI=1S/C17H17ClN2OS2/c1-10-15(11(2)21)16(12-6-4-5-7-14(12)18)13(8-19)17(20-10)23-9-22-3/h4-7,16,20H,9H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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.
- LOPAC 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- LOPAC 00217#818
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.915 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.463
- 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 · 7978105