Molecule card · MolClass #29742
22403157
22403157: 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
- 22403157Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29742
- InChIKey
- SOBTUGIRQVZWEC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N5C(=O)c3c2CCCCc2sc3n4c5(nnc4S)
- Standard InChI
- InChI=1S/C18H16N4O2S2/c1-24-11-8-6-10(7-9-11)21-15(23)14-12-4-2-3-5-13(12)26-16(14)22-17(21)19-20-18(22)25/h6-9H,2-5H2,1H3,(H,20,25)
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCCC4
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.251
- 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 · 22403157