Molecule card · MolClass #8579

129-79-3

129-79-3: 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: 8579
InChIKey: VHQGURIJMFPBKS-UHFFFAOYSA-N
Canonical SMILES: O=C3c1cc(ccc1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-]
Standard InChI: InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
Stored Murcko scaffold: c1ccc-2c(c1)[CH]c3ccccc32

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.

TILORONE#2137
486-25-9#2462
3096-52-4#7762
42135-22-8#8181
746-53-2#8286
31551-45-8#8599
2068324#17217
24827574#32717
49665264#33037
47194552#33622
24834076#48954
14727976#51799
4244884#52175
JFD 01192#80482
RJC 01781#80632
JFD 01196#81015
RJC 00507#81180
RJC 01747#81189
Oc1ccc2c3ccccc3C(=O)c2c1#152068
Nc1cccc2c3ccccc3C(=O)c12#154336

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: 146.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.17; 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 · 129-79-3