Molecule card · MolClass #3544

64894-89-9

64894-89-9: 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: 3544
InChIKey: GULYLTIQNWOTCD-UHFFFAOYSA-N
Canonical SMILES: N#N=Nc1ccc4c(c1)nc2ccccc2c4(Nc3ccc(cc3)C(O)=O)
Standard InChI: InChI=1S/C20H13N5O2/c21-25-24-14-9-10-16-18(11-14)23-17-4-2-1-3-15(17)19(16)22-13-7-5-12(6-8-13)20(26)27/h1-11H,(H,22,23)(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
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
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.758; 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 · 64894-89-9
Ames Categorization
Dataset #6 · 64894-89-9