Molecule card · MolClass #16156

1954672

1954672: 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: 16156
InChIKey: AZFVTWOYFWHTPE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N3CC(=O)NC1C=CC(=CC1=C3(c2ccccc2Cl))Br
Standard InChI: InChI=1S/C18H16BrClN2O3/c1-2-25-18(24)22-10-16(23)21-15-8-7-11(19)9-13(15)17(22)12-5-3-4-6-14(12)20/h3-9,15H,2,10H2,1H3,(H,21,23)
Stored Murcko scaffold: [N]1C(c2ccccc2)=C3C=CC=CC3N[CH]C1

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.226; 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 · 1954672