Molecule card · MolClass #16650

2068115

2068115: 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: 16650
InChIKey: LYMKHIWSFUUPQZ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c2nnc(c1ccccc12)Cl
Standard InChI: InChI=1S/C12H14ClN3/c1-3-16(4-2)12-10-8-6-5-7-9(10)11(13)14-15-12/h5-8H,3-4H2,1-2H3
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
78859-43-5#7380
4752-10-7#8772
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.7; 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.

Auto-fluorescence Prediction
Dataset #13 · 2068115