Molecule card · MolClass #12187

3622906

3622906: 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: 12187
InChIKey: IRGOVUXBTVNGKP-CZYCKNNWSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)c2ccc(cc2)C=NNC(=O)CCCCCC(=O)NO
Standard InChI: InChI=1S/C28H36N6O6/c35-25(7-3-1-5-9-27(37)33-39)31-29-19-21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-30-32-26(36)8-4-2-6-10-28(38)34-40/h11-20,39-40H,1-10H2,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b29-19+,30-20+
Stored Murcko scaffold: c1ccc(cc1)-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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 3622906