Molecule card · MolClass #16515

1644454

1644454: 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: 16515
InChIKey: YXFSGQZUFNKPCQ-UHFFFAOYSA-N
Canonical SMILES: CCCCC3CC3(C(=O)Nc1ncc2C(=O)CC(C)(C)Cc2(n1))
Standard InChI: InChI=1S/C18H25N3O2/c1-4-5-6-11-7-12(11)16(23)21-17-19-10-13-14(20-17)8-18(2,3)9-15(13)22/h10-12H,4-9H2,1-3H3,(H,19,20,21,23)
Stored Murcko scaffold: n1cc2[CH]CCCc2nc1N[CH]C3CC3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.032; 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 · 1644454