Molecule card · MolClass #17025

1981894

1981894: 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: 17025
InChIKey: JDKKNZCTQZVUAU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc3c(c1)C2CN(C)CCC2N3C(NC4CCCCC4)=S
Standard InChI: InChI=1S/C20H29N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,21,24)
Stored Murcko scaffold: c1ccc2c(c1)N([CH]NC3CCCCC3)C4CCNCC24

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: 3; 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: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.87; 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 · 1981894