Molecule card · MolClass #30894
856822
856822: 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
- 856822Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30894
- InChIKey
- FMPUHOACZNJKHF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc3c(CO1)sc4N=C2CCCCCN2C(=N)c34)
- Standard InChI
- InChI=1S/C16H21N3OS/c1-16(2)8-10-11(9-20-16)21-15-13(10)14(17)19-7-5-3-4-6-12(19)18-15/h17H,3-9H2,1-2H3
- Stored Murcko scaffold
- N=1c2sc3c(c2[CH]N4C1CCCCC4)CCOC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.845
- 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 · 856822