Molecule card · MolClass #15038

1564417

1564417: 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: 15038
InChIKey: GFHHYUBACWZQPN-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)Nc2c(c(N)c(C#N)s2)C4(c3ccccc3))
Standard InChI: InChI=1S/C20H19N3OS/c1-20(2)8-12-16(13(24)9-20)15(11-6-4-3-5-7-11)17-18(22)14(10-21)25-19(17)23-12/h3-7,15,23H,8-9,22H2,1-2H3
Stored Murcko scaffold: s1ccc2c1NC3=C([CH]CCC3)C2c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.455; 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 · 1564417