Molecule card · MolClass #34997
17512463
17512463: 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
- 17512463Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34997
- InChIKey
- YDANSSWIMIOGAO-UDWIEESQSA-N
- Canonical SMILES
- Cc3cc(C=C2C(=O)NC(=O)N(c1ccc(cc1)Cl)C2(=O))c(C)n3c5c(C#N)c4CCCCc4s5
- Standard InChI
- InChI=1S/C26H21ClN4O3S/c1-14-11-16(15(2)30(14)25-21(13-28)19-5-3-4-6-22(19)35-25)12-20-23(32)29-26(34)31(24(20)33)18-9-7-17(27)8-10-18/h7-12H,3-6H2,1-2H3,(H,29,32,34)/b20-12+
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)-n3ccc(C=C4[CH]N[CH]N([CH]4)c5ccccc5)c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 504.99 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.754
- 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 · 17512463