Molecule card · MolClass #12573

1914244

1914244: 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: 12573
InChIKey: JBCIWHUXUYBMAH-AXPXABNXSA-N
Canonical SMILES: OC(=O)C(=NNc1ccccc1)C(=NNc2ccccc2)C(=O)O
Standard InChI: InChI=1S/C16H14N4O4/c21-15(22)13(19-17-11-7-3-1-4-8-11)14(16(23)24)20-18-12-9-5-2-6-10-12/h1-10,17-18H,(H,21,22)(H,23,24)/b19-13-,20-14-
Stored Murcko scaffold: N(=CC=NNc1ccccc1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.478; 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 · 1914244