Molecule card · MolClass #18444

1660058

1660058: 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: 18444
InChIKey: DIXJYPGSFDLQKK-UHFFFAOYSA-N
Canonical SMILES: Oc2c(CNc1ccccc1Cl)c4c(cc2Br)oc3CCCCc34
Standard InChI: InChI=1S/C19H17BrClNO2/c20-13-9-17-18(11-5-1-4-8-16(11)24-17)12(19(13)23)10-22-15-7-3-2-6-14(15)21/h2-3,6-7,9,22-23H,1,4-5,8,10H2
Stored Murcko scaffold: o1c2cccc(c2c3c1CCCC3)CNc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.718; 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 · 1660058