Molecule card · MolClass #7477

110004-69-8

110004-69-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7477
InChIKey: DTAKJBSJVRKEMD-UHFFFAOYSA-N
Canonical SMILES: COc4cc(ccc4(Nc2c3ccc(cc3(nc1c(C)cccc12))N=N#N))NS(C)(=O)=O
Standard InChI: InChI=1S/C22H20N6O3S/c1-13-5-4-6-17-21(13)25-19-11-14(26-28-23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)31-2)27-32(3,29)30/h4-12,27H,1-3H3,(H,24,25)
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
145531-23-3#7425
145531-24-4#7431
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.524; 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.

Toxicity Benchmark
Dataset #5 · 110004-69-8
Ames Categorization
Dataset #6 · 110004-69-8