Molecule card · MolClass #16635

1416443

1416443: 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: 16635
InChIKey: RJRONKGTOAONAN-UHFFFAOYSA-N
Canonical SMILES: OC1CCC(CC1)N4C2CCCCC2C(NC4(c3ccccc3))=S
Standard InChI: InChI=1S/C20H24N2OS/c23-16-12-10-15(11-13-16)22-18-9-5-4-8-17(18)20(24)21-19(22)14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2
Stored Murcko scaffold: N=1[CH]C2=C(N(C1c3ccccc3)C4CCCCC4)CCCC2

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.966; 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 · 1416443