Molecule card · MolClass #17951

1501993

1501993: 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: 17951
InChIKey: NWTFALQNVRBRBM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)NC=1c4ccccc4(C(=O)C=1C3(c2cc(OC)c(OC)c(c2)Br))
Standard InChI: InChI=1S/C24H22BrNO5/c1-5-31-24(28)18-12(2)26-21-14-8-6-7-9-15(14)22(27)20(21)19(18)13-10-16(25)23(30-4)17(11-13)29-3/h6-11,19,26H,5H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC=3c4ccccc4[CH]C32

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.

CCOC(=O)C1C(c2ccc(O)cc2)C2C(=O)c3ccccc3C=2NC=1C#151125

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.509; 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.

Auto-fluorescence Prediction
Dataset #13 · 1501993