Molecule card · MolClass #16330

1783129

1783129: 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: 16330
InChIKey: WRNYAVHIBBYADB-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(C)(C)Nc2ccc(cc12)OC(=O)c4c(c3ccc(cc3s4)[N+](=O)[O-])Cl
Standard InChI: InChI=1S/C21H17ClN2O4S/c1-11-10-21(2,3)23-16-7-5-13(9-15(11)16)28-20(25)19-18(22)14-6-4-12(24(26)27)8-17(14)29-19/h4-10,23H,1-3H3
Stored Murcko scaffold: O([CH]c1sc2ccccc2c1)c3ccc4NCC=Cc4c3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.89 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.625; 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 · 1783129