Molecule card · MolClass #16839

3122018

3122018: 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: 16839
InChIKey: YCISJGSGJGOUNA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CN3NCc4c2ccccc2n(C)c4(C3(=O))
Standard InChI: InChI=1S/C21H25N5O4/c1-3-30-21(29)25-10-8-14(9-11-25)23-18(27)13-26-20(28)19-16(12-22-26)15-6-4-5-7-17(15)24(19)2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,23,27)
Stored Murcko scaffold: N1=Cc2c([CH]N1C[CH]NC3CC[N]CC3)[nH]c4ccccc42

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.316; 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 · 3122018