Molecule card · MolClass #12043

2141689

2141689: 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: 12043
InChIKey: NQKWGBPXWVRIKD-AHEYRSCFSA-N
Canonical SMILES: C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C67(C(=O)Nc5ccc(C#CCNC(N)=O)cc56)
Standard InChI: InChI=1S/C42H39N5O7/c1-2-21-44-38(49)33-35-39(50)54-36(28-15-7-4-8-16-28)34(27-13-5-3-6-14-27)47(35)37(29-17-9-10-18-32(29)53-24-23-48)42(33)30-25-26(12-11-22-45-41(43)52)19-20-31(30)46-40(42)51/h2-10,13-20,25,33-37,48H,1,21-24H2,(H,44,49)(H,46,51)(H3,43,45,52)/t33-,34-,35-,36+,37+,42-/m0/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2

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.

2141881#12045
2141925#12046
1952544#13820
2141359#14247

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 725.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.528; 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 · 2141689