Molecule card · MolClass #16270

1118066

1118066: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16270
InChIKey: XNMNZMMLMMHZPJ-UHFFFAOYSA-N
Canonical SMILES: COc4ccc5NC(NS(=O)(=O)c1ccc(cc1)Cl)C(Nc2ccc3NC(=O)Nc3(c2))Nc5(c4)
Standard InChI: InChI=1S/C22H15ClN6O4S/c1-33-14-5-9-16-19(11-14)26-20(24-13-4-8-17-18(10-13)28-22(30)27-17)21(25-16)29-34(31,32)15-6-2-12(23)3-7-15/h2-11H,1H3,(H,24,26)(H,25,29)
Stored Murcko scaffold: N=1[CH]N=c2cc(ccc12)Nc3nc4ccccc4nc3NSc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.326; 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.

Auto-fluorescence Prediction
Dataset #13 · 1118066