Molecule card · MolClass #16609

3121736

3121736: 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: 16609
InChIKey: SQNYUQZVNJIZKC-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C13(CC2CC(C1)CC(C2)(C3)N5NCC(NCCc4ccccc4)C(C5(=O))Cl)
Standard InChI: InChI=1S/C23H26ClN3O3/c24-19-18(25-7-6-15-4-2-1-3-5-15)13-26-27(20(19)28)23-11-16-8-17(12-23)10-22(9-16,14-23)21(29)30/h1-5,13,16-17,25H,6-12,14H2,(H,29,30)
Stored Murcko scaffold: N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)NCCc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.925 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.903; 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 · 3121736