Molecule card · MolClass #12910

1580129

1580129: 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: 12910
InChIKey: IUCUWDWVFFABKS-UHFFFAOYSA-N
Canonical SMILES: Nc1ccccc1C(=O)Nc2ccc(cc2(C(=O)O))c4ccc(NC(=O)c3ccccc3(N))c(c4)C(=O)O
Standard InChI: InChI=1S/C28H22N4O6/c29-21-7-3-1-5-17(21)25(33)31-23-11-9-15(13-19(23)27(35)36)16-10-12-24(20(14-16)28(37)38)32-26(34)18-6-2-4-8-22(18)30/h1-14H,29-30H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(cc2)-c3ccc(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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.016; 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 · 1580129