Molecule card · MolClass #16937

3025737

3025737: 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: 16937
InChIKey: IEDFXBBCSKRGFM-UHFFFAOYSA-N
Canonical SMILES: O=C4CCCC=5Nc2ccc1ccccc1c2C(c3ccc(cc3)Cl)C4=5
Standard InChI: InChI=1S/C23H18ClNO/c24-16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)25-18-6-3-7-20(26)23(18)21/h1-2,4-5,8-13,21,25H,3,6-7H2
Stored Murcko scaffold: c1ccc(cc1)C2C=3[CH]CCCC3Nc4ccc5ccccc5c42

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.421; 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 · 3025737