Molecule card · MolClass #18221

3120726

3120726: 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: 18221
InChIKey: UYOMAIIELHBVNZ-UHFFFAOYSA-N
Canonical SMILES: CC1CCCCN1C(=O)CN3C(=O)N(C(=O)c2ccccc23)C4CCCC4
Standard InChI: InChI=1S/C21H27N3O3/c1-15-8-6-7-13-22(15)19(25)14-23-18-12-5-4-11-17(18)20(26)24(21(23)27)16-9-2-3-10-16/h4-5,11-12,15-16H,2-3,6-10,13-14H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)[CH]N([CH]N2C[CH]N3CCCCC3)C4CCCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.141; 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 · 3120726