Molecule card · MolClass #18103

1972138

1972138: 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: 18103
InChIKey: MDTFLUWBWMMWMX-UHFFFAOYSA-N
Canonical SMILES: COCCOC(=O)C3=C(N)OC=1CC(C)(C)CC(=O)C=1C3(c2ccc(cc2)Br)
Standard InChI: InChI=1S/C21H24BrNO5/c1-21(2)10-14(24)17-15(11-21)28-19(23)18(20(25)27-9-8-26-3)16(17)12-4-6-13(22)7-5-12/h4-7,16H,8-11,23H2,1-3H3
Stored Murcko scaffold: O1C=CC(c2ccccc2)C=3[CH]CCCC13

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.

22412412#47454
XAX 00144#80579

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.945; 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 · 1972138