Molecule card · MolClass #14343

3187312

3187312: 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: 14343
InChIKey: XKYGBFKRUUFMCT-UHFFFAOYSA-N
Canonical SMILES: CN2C(=O)C3C7C=C(c1ccc(CO)cc1)C(C3(C2(=O)))C(C4CC4)N7(Cc5cc6OCOc6(cc5Br))
Standard InChI: InChI=1S/C28H27BrN2O5/c1-30-27(33)24-20-9-18(15-4-2-14(12-32)3-5-15)23(25(24)28(30)34)26(16-6-7-16)31(20)11-17-8-21-22(10-19(17)29)36-13-35-21/h2-5,8-10,16,20,23-26,32H,6-7,11-13H2,1H3
Stored Murcko scaffold: [N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3Cc5ccc6OCOc6c5)C7CC7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.602; 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 · 3187312