Molecule card · MolClass #8118

6441-91-4

6441-91-4: 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: 8118
InChIKey: VCCBSXQXECFSJO-VHEBQXMUSA-N
Canonical SMILES: Nc3ccc1cc(cc(O)c1c3(N=Nc2ccc(cc2S(=O)(=O)O)[N+](=O)[O-]))S(=O)(=O)O
Standard InChI: InChI=1S/C16H12N4O9S2/c17-11-3-1-8-5-10(30(24,25)26)7-13(21)15(8)16(11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/b19-18+
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)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.

5858-81-1#2454
842-07-9#2488
6358-53-8#2758
85-84-7#2788
5850-89-5#2836
39781-21-0#3148
84030-17-1#3723
25956-17-6#3806
607-59-0#3961
2646-17-5#4517
31969-03-6#4719
85-82-5#5054
1934-20-9#5069
1229-55-6#5299
633-96-5#5888
523-44-4#5985
6756-41-8#6544
3761-53-3#6623
27969-93-3#6912
50880-65-4#6919

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 239.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.263; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 6441-91-4