Molecule card · MolClass #28663
49731747
49731747: 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
- 49731747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28663
- InChIKey
- LTPOETIHAKXOOQ-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCc2nc4c(cc2(C1))c(N)c(C(=O)Nc3cccnc3Cl)s4
- Standard InChI
- InChI=1S/C18H18ClN5OS/c1-2-24-7-5-12-10(9-24)8-11-14(20)15(26-18(11)23-12)17(25)22-13-4-3-6-21-16(13)19/h3-4,6,8H,2,5,7,9,20H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2sc3nc4c(cc3c2)CNCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.735
- 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 · 49731747