Molecule card · MolClass #12977

1211460

1211460: 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: 12977
InChIKey: MTTMZPLFDHMQFZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)NC=1CC(C)(C)CC(=O)C=1C3(c2ccc(o2)Br)
Standard InChI: InChI=1S/C19H22BrNO4/c1-5-24-18(23)15-10(2)21-11-8-19(3,4)9-12(22)16(11)17(15)13-6-7-14(20)25-13/h6-7,17,21H,5,8-9H2,1-4H3
Stored Murcko scaffold: o1cccc1C2C=CNC3=C2[CH]CCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.67; 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.

Xenopus Actin Polymerization
Dataset #12 · 1211460