Molecule card · MolClass #7380

78859-43-5

78859-43-5: 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: 7380
InChIKey: DQGFCLJXYFXXIJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CC(C)=NNc2nncc1ccccc12
Standard InChI: InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)
Stored Murcko scaffold: n1ncc2ccccc2c1

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 00942#535
Todralazine hydrochloride#1755
484-23-1#2480
253-52-1#2593
521-31-3#2720
24953-56-8#3695
119-39-1#3773
5784-45-2#6838
4752-10-7#8772
2068115#16650
14722539#26118
24822129#26144
862751#26145
3713749#26290
857159#27319
24829532#28847
24795572#29808
3713615#38820
4242829#39563
4258683#40919

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.595; 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 · 78859-43-5