Molecule card · MolClass #8325

85-82-5

85-82-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 8325
InChIKey: YVOIDGBCPXTMEX-FMQUCBEESA-N
Canonical SMILES: Cc1cc(C)cc(c1)N=Nc3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C18H16N2O/c1-12-9-13(2)11-15(10-12)19-20-18-16-6-4-3-5-14(16)7-8-17(18)21/h3-11,21H,1-2H3/b20-19+
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.874; 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.

Ames Categorization
Dataset #6 · 85-82-5