Molecule card · MolClass #9073

109143-20-6

109143-20-6: 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: 9073
InChIKey: YVTVKGADNTVFRY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c2cc(oc12)[N+](=O)[O-])N(CCCl)CCCl
Standard InChI: InChI=1S/C13H14Cl2N2O4/c1-20-11-3-2-10(16(6-4-14)7-5-15)9-8-12(17(18)19)21-13(9)11/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
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 109143-20-6