Molecule card · MolClass #27636
17509370
17509370: 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
- 17509370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27636
- InChIKey
- ABWCPNTWIPBERY-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(C2CC3(C)(Oc1ccccc12))c6nnc(Nc5cccc4ccccc45)s6
- Standard InChI
- InChI=1S/C25H22N4O2S/c1-25-14-18(17-11-5-6-13-20(17)31-25)21(23(30)29(25)2)22-27-28-24(32-22)26-19-12-7-9-15-8-3-4-10-16(15)19/h3-13,18,21H,14H2,1-2H3,(H,26,28)
- Stored Murcko scaffold
- n1nc(sc1Nc2cccc3ccccc32)C4[CH][N]C5Oc6ccccc6C4C5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.116
- 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 · 17509370