Molecule card · MolClass #14180

2141900

2141900: 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: 14180
InChIKey: JGWKYLUYSJMWIT-XTGMUSJUSA-N
Canonical SMILES: OCCOc1ccc(cc1)C6N7C(c2ccccc2)C(OC(=O)C7(C(C(=O)N3CCCCCCC3)C56(C(=O)Nc4ccccc45)))c8ccccc8
Standard InChI: InChI=1S/C42H43N3O6/c46-26-27-50-31-22-20-30(21-23-31)38-42(32-18-10-11-19-33(32)43-41(42)49)34(39(47)44-24-12-2-1-3-13-25-44)36-40(48)51-37(29-16-8-5-9-17-29)35(45(36)38)28-14-6-4-7-15-28/h4-11,14-23,34-38,46H,1-3,12-13,24-27H2,(H,43,49)/t34-,35-,36-,37+,38+,42-/m0/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8CCCCCCC8

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.

2141515#14171
2141856#14177
2141185#14215
2141537#14217

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 685.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.878; 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.

Auto-fluorescence Prediction
Dataset #13 · 2141900