Molecule card · MolClass #17763

1917044

1917044: 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: 17763
InChIKey: RVVGKGXWCDXTCF-OQLLNIDSSA-N
Canonical SMILES: O=C(ON=Cc1ccccc1[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H9N3O6/c18-14(10-5-3-6-12(8-10)16(19)20)23-15-9-11-4-1-2-7-13(11)17(21)22/h1-9H/b15-9+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=Cc2ccccc2

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.

17434136#35115
24809309#49380
17386380#51308
BTBG 00025#53824
CD 04007#63002
CD 03678#80379
MGH 00233#80557
CD 03679#80900
SPB 07594#81418
CC(C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1#150778
CCCCCc1ccc(cc1)C(=O)ON=Cc1c(Cl)cccc1Cl#154145
CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1#154375

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.238 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.791; 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 · 1917044