Molecule card · MolClass #16576

1989252

1989252: 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: 16576
InChIKey: URDKQQIMLBJZOD-UHFFFAOYSA-N
Canonical SMILES: CCC2=Nc1cc(ccc1Sc3ccc(C)cc23)C(=O)NCC4CCCNC4
Standard InChI: InChI=1S/C23H21N3OS/c1-3-19-18-11-15(2)6-8-21(18)28-22-9-7-17(12-20(22)26-19)23(27)25-14-16-5-4-10-24-13-16/h4-13H,3,14H2,1-2H3,(H,25,27)
Stored Murcko scaffold: n1cccc(c1)CN[CH]c2ccc3Sc4ccccc4C=Nc3c2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.742; 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 · 1989252