Molecule card · MolClass #13605

1922327

1922327: 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: 13605
InChIKey: NGQGHNIWJCCCMI-QGMBQPNBSA-N
Canonical SMILES: Cc2cc(C)c(C=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c(C)c2(CO)
Standard InChI: InChI=1S/C17H18N4O5/c1-10-6-11(2)15(9-22)12(3)14(10)8-18-19-16-5-4-13(20(23)24)7-17(16)21(25)26/h4-8,19,22H,9H2,1-3H3/b18-8+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ccccc2

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.

1913790#12505
1918812#13254
1918814#13255
1921201#13535
1914112#13724
1913730#13734
1922506#18035
1682-0205#24376
24822497#31434
24836365#48920
24789560#49651
22412356#49928
22411212#49952
14735158#51589
DP 02039#55523
KM 08102#57249
RDR 02549#66976
KM 08103#80539
DP 02040#80934
KM 09080#81096

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.034; 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.

Xenopus Actin Polymerization
Dataset #12 · 1922327