Molecule card · MolClass #12858

1471820

1471820: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12858
InChIKey: BSGDPNHSNFVIQI-UHFFFAOYSA-N
Canonical SMILES: OCCN1C(=O)c2ccc(cc2(C1(=O)))c3ccc4C(=O)N(CCO)C(=O)c4(c3)
Standard InChI: InChI=1S/C20H16N2O6/c23-7-5-21-17(25)13-3-1-11(9-15(13)19(21)27)12-2-4-14-16(10-12)20(28)22(6-8-24)18(14)26/h1-4,9-10,23-24H,5-8H2
Stored Murcko scaffold: [N]1[CH]c2ccc(cc2[CH]1)-c3ccc4[CH][N][CH]c4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.768; 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 · 1471820