Molecule card · MolClass #8143

109143-19-3

109143-19-3: 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: 8143
InChIKey: MUWGXBTVSPTRNZ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc1oc(cc1c2N(CCCl)CCCl)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H14Cl2N2O4/c1-20-11-3-2-10-9(8-12(21-10)17(18)19)13(11)16(6-4-14)7-5-15/h2-3,8H,4-7H2,1H3
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
2891597#10509
1952270#11540
1918649#13224
1437437#13234
1985938#17260
1952382#17354
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125
4258118#33592

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.168 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.783; 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.

Ames Categorization
Dataset #6 · 109143-19-3