Molecule card · MolClass #7785

2519-30-4

2519-30-4: 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: 7785
InChIKey: RXERRVKLABZRCU-SSXVINJQSA-N
Canonical SMILES: CC(=O)Nc4ccc(c5cc(c(N=Nc2ccc(N=Nc1ccc(cc1)S(=O)(=O)O)c3ccc(cc23)S(=O)(=O)O)c(O)c45)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30-,33-32+
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2ccc3ccccc3c2)c4ccccc14)c5ccccc5

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.

2519-30-4#4651
2118-39-0#5717

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 19; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 349.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 779.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.014; 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 · 2519-30-4