Molecule card · MolClass #14879

1935809

1935809: 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: 14879
InChIKey: IBFSDNKARCJMQF-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(CC(C)(C)N1)N2CNC(=N)N(C#N)C2)
Standard InChI: InChI=1S/C13H24N6/c1-12(2)5-10(6-13(3,4)17-12)19-8-16-11(15)18(7-14)9-19/h10,17H,5-6,8-9H2,1-4H3,(H2,15,16)
Stored Murcko scaffold: [CH]1NCN(CN1)C2CCNCC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.587; 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 · 1935809