Molecule card · MolClass #15676

1970830

1970830: 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: 15676
InChIKey: OOLWDDHOESJTDM-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)cc4C7C=CCC7(CN5C(C2CC=CC2c3c45)c6cccc(c6Cl)Cl)
Standard InChI: InChI=1S/C28H23Cl2N/c29-24-13-5-12-22(26(24)30)27-21-11-4-10-20(21)25-19-8-2-1-6-16(19)14-23-18-9-3-7-17(18)15-31(27)28(23)25/h1-6,8-10,12-14,17-18,20-21,27H,7,11,15H2
Stored Murcko scaffold: c1ccc(cc1)C2N3c4c(cc5ccccc5c4C6C=CCC62)C7C=CCC7C3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.926; 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 · 1970830