Molecule card · MolClass #11276

1913257

1913257: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11276
InChIKey: BWDZQBFGJQBJFT-LFIBNONCSA-N
Canonical SMILES: OC(=O)CSC2CCCCC2(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])
Standard InChI: InChI=1S/C14H16N4O6S/c19-14(20)8-25-13-4-2-1-3-11(13)16-15-10-6-5-9(17(21)22)7-12(10)18(23)24/h5-7,13,15H,1-4,8H2,(H,19,20)/b16-11+
Stored Murcko scaffold: N(Nc1ccccc1)=C2CCCCC2

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.

1913408#11384
22414992#33482

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913257
Auto-fluorescence Prediction
Dataset #13 · 1913257