Molecule card · MolClass #13055

1917697

1917697: 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: 13055
InChIKey: IXRIZRKBHVSTSP-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)c3cccc(c3)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C27H20N4O6/c32-26(20-3-1-5-24(16-20)30(34)35)28-22-11-7-18(8-12-22)15-19-9-13-23(14-10-19)29-27(33)21-4-2-6-25(17-21)31(36)37/h1-14,16-17H,15H2,(H,28,32)(H,29,33)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(cc2)Cc3ccc(cc3)N[CH]c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.899; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917697