Molecule card · MolClass #17873

1913669

1913669: 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: 17873
InChIKey: YWVCYGLMOFNBMY-UHFFFAOYSA-N
Canonical SMILES: Nc2cc(cc3cc(c(N=Nc1cc(cc(c1(O))Cl)[N+](=O)[O-])c(O)c23)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C16H11ClN4O10S2/c17-9-3-7(21(24)25)4-11(15(9)22)19-20-14-12(33(29,30)31)2-6-1-8(32(26,27)28)5-10(18)13(6)16(14)23/h1-5,22-23H,18H2,(H,26,27,28)(H,29,30,31)
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)c3ccccc3

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.

4548-53-2#3947
613-65-0#5126
3567-66-6#5611
4548-53-2#7991
613-65-0#8435
3567-66-6#8859
49731946#26944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 259.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.644; 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 · 1913669