Molecule card · MolClass #12358

3652555

3652555: 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: 12358
InChIKey: YSDXTLJACDZSTP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))NCc2ccc(cc2)C(=O)Nc3ccccc3[N+](=O)[O-]
Standard InChI: InChI=1S/C22H21N3O5/c1-29-20-12-11-17(13-21(20)30-2)23-14-15-7-9-16(10-8-15)22(26)24-18-5-3-4-6-19(18)25(27)28/h3-13,23H,14H2,1-2H3,(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)CNc3ccccc3

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.

3652533#12353
3652536#12355

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.417; 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 · 3652555