Molecule card · MolClass #14426

3187720

3187720: 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: 14426
InChIKey: DPPFWRJOLUUQAA-UHFFFAOYSA-N
Canonical SMILES: OCc1ccc(cc1)C=4CCN(Cc3c(c2ccccc2s3)Cl)C(C=4)C5CC5
Standard InChI: InChI=1S/C24H24ClNOS/c25-24-20-3-1-2-4-22(20)28-23(24)14-26-12-11-19(13-21(26)18-9-10-18)17-7-5-16(15-27)6-8-17/h1-8,13,18,21,27H,9-12,14-15H2
Stored Murcko scaffold: s1c2ccccc2cc1CN3CCC(=CC3C4CC4)c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.973 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.893; 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 · 3187720