Structure of molecule 12013

Molecule card · MolClass #12013

3199387

3199387: 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
12013
InChIKey
ZDQSOHOQTUFQEM-AMASXYNMSA-N
Canonical SMILES
CCC3C=C(C)CC(C)CC(OC)C1OC(O)(C(C)CC1(OC))C(=O)C(=O)N4CCCCC4(C(=O)OC(C(C)=CC2CCC(O)C(C2)OC)C(C)C(O)CC3(=O))
Standard InChI
InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+
Stored Murcko scaffold
O1[CH]C2N([CH][CH]C3OC(CCCCC=CC[CH]CCCC1C=CC4CCCCC4)CCC3)CCCC2

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
178.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
792.009 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.106
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 · 3199387