Molecule card · MolClass #11712

3214346

3214346: 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: 11712
InChIKey: HJJYBMJPAYUPIS-UQVNSJMISA-N
Canonical SMILES: CC2(C)(C1CC=C(C=NNC(=O)CCCCCC(=O)NO)C2(C1))
Standard InChI: InChI=1S/C17H27N3O3/c1-17(2)13-9-8-12(14(17)10-13)11-18-19-15(21)6-4-3-5-7-16(22)20-23/h8,11,13-14,23H,3-7,9-10H2,1-2H3,(H,19,21)(H,20,22)/b18-11+/t13-,14-/m0/s1
Stored Murcko scaffold: C1=CC2CC(C1)C2

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.

1845-30-3#3782
80-56-8#5867
1845-30-3#8697
80-56-8#8959
ZINC08952439#23905
26657434#31622
22411184#49957
22406175#50142

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.369; 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 · 3214346