Molecule card · MolClass #17742

3030711

3030711: 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: 17742
InChIKey: YTSWUXQPOLANJR-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC3C4CCCCC4(Nc2ccccc23)
Standard InChI: InChI=1S/C21H22N2/c1-2-15-11-13-16(14-12-15)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3,5,7,9,11-14H,2,4,6,8,10H2,1H3,(H,22,23)
Stored Murcko scaffold: n1c2ccccc2c(Nc3ccccc3)c4c1CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.625; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3030711