Molecule card · MolClass #5087

101-80-4

101-80-4: 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: 5087
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)Oc2ccc(N)cc2
Standard InChI: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2

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 00716#121
LOPAC 00720#161
LOPAC 01079#783
Liothyronine#1360
Fenoprofen calcium salt dihydrate#1421
Tiratricol, 3,3',5-triiodothyroacetic acid#1511
Thyroxine (L)#1565
FENOPROFEN#2248
71708-92-4#2464
135673-14-2#2823
98911-08-1#3362
6312-87-4#3504
172374-60-6#3506
172374-59-3#3753
39501-62-7#3887
98911-07-0#4021
28434-86-8#4093
6264-66-0#4194
101-84-8#4384
105801-28-3#4715

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 200.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.869; 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 · 101-80-4
Ames Categorization
Dataset #6 · 101-80-4