Molecule card · MolClass #12042

2141397

2141397: 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: 12042
InChIKey: GPNPAQWJFMPKFD-HMFYUPBTSA-N
Canonical SMILES: NC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)Nc6ccc(C#CC5=CCCCC5)cc67)
Standard InChI: InChI=1S/C43H39N3O6/c44-40(48)35-37-41(49)52-38(30-16-8-3-9-17-30)36(29-14-6-2-7-15-29)46(37)39(31-18-10-11-19-34(31)51-25-24-47)43(35)32-26-28(22-23-33(32)45-42(43)50)21-20-27-12-4-1-5-13-27/h2-3,6-12,14-19,22-23,26,35-39,47H,1,4-5,13,24-25H2,(H2,44,48)(H,45,50)/t35-,36-,37-,38+,39+,43-/m1/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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.

2141221#14132
2141749#14174
2141216#14187
2141568#14188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.788 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.316; 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 · 2141397