Structure of molecule 11851

Molecule card · MolClass #11851

1907754

1907754: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11851
InChIKey
AYUNIORJHRXIBJ-TXHRRWQRSA-N
Canonical SMILES
C=CCNC=2C(=O)C=C1NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(CC(C)CC=2(C1(=O)))OC
Standard InChI
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
166.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
585.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.796
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 · 1907754

  • Auto-fluorescence Prediction

    Dataset #13 · 1907754