Molecule card · MolClass #18435

1595586

1595586: 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: 18435
InChIKey: ZQSOONZLEXDKBF-UHFFFAOYSA-N
Canonical SMILES: C=C(C)c1cccc(c1)C(C)(C)NC(=O)N(C)C2CCN(C)CC2
Standard InChI: InChI=1S/C20H31N3O/c1-15(2)16-8-7-9-17(14-16)20(3,4)21-19(24)23(6)18-10-12-22(5)13-11-18/h7-9,14,18H,1,10-13H2,2-6H3,(H,21,24)
Stored Murcko scaffold: [N]([CH]NCc1ccccc1)C2CCNCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.526; 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 · 1595586