Molecule card · MolClass #12026

3076167

3076167: 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: 12026
InChIKey: DAIKHDNSXMZDCU-WMTWXYRJSA-N
Canonical SMILES: CC=1C=CCNC(=O)C=CC(C)C(OC(=O)C3=CCCN3(C(=O)c2coc(CC(=O)CC(O)C=1)n2))C(C)C
Standard InChI: InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19?,20-,26?/m1/s1
Stored Murcko scaffold: n1c2coc1C[CH]CCC=CC=CCN[CH]C=CCCO[CH]C3=CCCN3[CH]2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.944; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3076167