Molecule card · MolClass #32453
24822964
24822964: 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
- 24822964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32453
- InChIKey
- BONGLMPHHVQSIR-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nc(n1)N2CCOCC2)c4c(N)c3cc5CCCCc5(nc3s4)
- Standard InChI
- InChI=1S/C18H21N7OS/c19-13-11-9-10-3-1-2-4-12(10)21-16(11)27-14(13)15-22-17(20)24-18(23-15)25-5-7-26-8-6-25/h9H,1-8,19H2,(H2,20,22,23,24)
- Stored Murcko scaffold
- n1cnc(nc1-c2sc3nc4c(cc3c2)CCCC4)N5CCOCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.159
- 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 · 24822964