Molecule card · MolClass #7425

145531-23-3

145531-23-3: 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: 7425
InChIKey: WCVOECBZKKBSJH-UHFFFAOYSA-N
Canonical SMILES: NCCCS(=O)(=O)Nc1ccc(cc1)Nc3c4ccc(cc4(nc2cc(ccc23)N=N#N))N=N#N
Standard InChI: InChI=1S/C22H20N10O2S/c23-10-1-11-35(33,34)30-15-4-2-14(3-5-15)26-22-18-8-6-16(28-31-24)12-20(18)27-21-13-17(29-32-25)7-9-19(21)22/h2-9,12-13,30H,1,10-11,23H2,(H,26,27)
Stored Murcko scaffold: n1c2ccccc2c(Nc3ccccc3)c4ccccc14

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.

LOPAC 00698#144
53478-38-9#2850
145531-22-2#3282
64894-89-9#3544
89873-24-5#4076
75776-00-0#4110
110004-96-1#4671
58658-11-0#4804
106063-42-7#5213
110021-94-8#5618
64894-90-2#5638
61421-82-7#6209
110004-65-4#6384
61421-83-8#7072
145531-24-4#7431
110004-69-8#7477
80266-02-0#7492
24782792#49790
Cl.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12#151998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.351; 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.

Toxicity Benchmark
Dataset #5 · 145531-23-3