Molecule card · MolClass #9532
9604977
9604977: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 9604977P.falciparum Sensitivity · compound_name9604977HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9532
- InChIKey
- CRDWYTPGQJYOBW-JXAWBTAJSA-K
- Canonical SMILES
- CC2=NC(=NNc1ccc(cc1)C(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C2(=O)
- Standard InChI
- InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,17H,7H2,1H3,(H,21,22)(H2,23,24,25)/p-3/b18-14-
- Stored Murcko scaffold
- N1=C[CH]C=CC1=NNc2ccccc2
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.
- 6532796#9550
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 193.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.212
- 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.
P.falciparum Sensitivity
Dataset #8 · 9604977
HSP90 PPI Inhibition
Dataset #9 · 9604977