Molecule card · MolClass #16842

1506163

1506163: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16842
InChIKey: JFRJTJQNRGMBKA-UHFFFAOYSA-N
Canonical SMILES: C=CCN4COc3c(ccc2c(C(=O)OCC)c(NC(=O)c1ccccc1)sc23)C4
Standard InChI: InChI=1S/C23H22N2O4S/c1-3-12-25-13-16-10-11-17-18(23(27)28-4-2)22(30-20(17)19(16)29-14-25)24-21(26)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,24,26)
Stored Murcko scaffold: O1c2c3sc(cc3ccc2CNC1)N[CH]c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.165; 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 · 1506163