Molecule card · MolClass #12012

3199386

3199386: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12012
InChIKey: LMBUCBUQBOEBPU-CPQWXXETSA-N
Canonical SMILES: C=CCNC=2C(=O)C=C1NC(=O)C(C)=CC=CC(O)C(OC(N)=O)C(C)=CC(C)C(O)C(CC(C)CC=2(C1(=O)))OC
Standard InChI: InChI=1S/C30H41N3O8/c1-7-11-32-25-20-12-16(2)13-24(40-6)26(36)18(4)14-19(5)28(41-30(31)39)22(34)10-8-9-17(3)29(38)33-21(27(20)37)15-23(25)35/h7-10,14-16,18,22,24,26,28,32,34,36H,1,11-13H2,2-6H3,(H2,31,39)(H,33,38)/b10-8-,17-9-,19-14-/t16-,18+,22+,24+,26-,28+/m1/s1
Stored Murcko scaffold: C1=C[CH]Nc2cccc(c2)CCCCCCC=CCCC=C1

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.

3104393#11819
1907754#11851

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.277; 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 · 3199386