Molecule card · MolClass #12410

3622733

3622733: 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: 12410
InChIKey: SURGBCZGMUZNTP-CJLVFECKSA-N
Canonical SMILES: ONC(=O)CCCCCCOc1cccc(c1)C(=O)NN=Cc2ccccc2
Standard InChI: InChI=1S/C21H25N3O4/c25-20(24-27)13-6-1-2-7-14-28-19-12-8-11-18(15-19)21(26)23-22-16-17-9-4-3-5-10-17/h3-5,8-12,15-16,27H,1-2,6-7,13-14H2,(H,23,26)(H,24,25)/b22-16+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2

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.

1922439#11862
2082285#11985
3551925#12053
3551946#12054
3551950#12055
3551953#12056
3551980#12058
3552033#12059
3552062#12063
3552065#12064
3552091#12065
3552175#12067
3552211#12070
3552215#12071
3552305#12077
3552309#12078
3552317#12079
3553145#12086
3553366#12087
3622731#12164

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.308; 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.

BetaCell Transdifferentiation
Dataset #11 · 3622733