Molecule card · MolClass #12812

1915815

1915815: 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: 12812
InChIKey: FPDFFTIHOZPFJC-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc2c(ccc1ccccc12)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])c4ccccc4
Standard InChI: InChI=1S/C25H17N3O7/c29-24(17-7-2-1-3-8-17)26-15-22-21-9-5-4-6-16(21)10-11-23(22)35-25(30)18-12-19(27(31)32)14-20(13-18)28(33)34/h1-14H,15H2,(H,26,29)
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc3ccccc3c2CN[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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.177; 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 · 1915815