Molecule card · MolClass #11790

3103746

3103746: 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: 11790
InChIKey: TYSWNCQHPKKRAE-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)N=C(NC4C2CC3CC(C2)CC4(C3))N5CCOCC5
Standard InChI: InChI=1S/C21H35N3O/c1-2-4-19(5-3-1)22-21(24-6-8-25-9-7-24)23-20-17-11-15-10-16(13-17)14-18(20)12-15/h15-20H,1-14H2,(H,22,23)
Stored Murcko scaffold: N(=C(NC1C2CC3CC(C2)CC1C3)N4CCOCC4)C5CCCCC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.017; 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 · 3103746