Molecule card · MolClass #11850

1907753

1907753: 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: 11850
InChIKey: CZBTXCKFBGYGBV-BCKBVVFBSA-N
Canonical SMILES: CCC5C(C)CC2C5(C=CC1C3CC=CC(=O)NCCCC4NC(=O)C(C(=O)CCC3(CC12))=C4(O))
Standard InChI: InChI=1S/C29H40N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8,10-11,16-24,34H,3,5-7,9,12-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1
Stored Murcko scaffold: C=1[CH]NCCCC2C=C([CH]N2)[CH]CCC3CC4C(C=CC5CCCC54)C3CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.033; 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 · 1907753