Molecule card · MolClass #8848

1936-15-8

1936-15-8: 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: 8848
InChIKey: MPVDXIMFBOLMNW-ISLYRVAYSA-N
Canonical SMILES: Oc3ccc1cc(cc(c1c3(N=Nc2ccccc2))S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.188; 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 · 1936-15-8