Molecule card · MolClass #17986

1987505

1987505: 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: 17986
InChIKey: YLUZVWWJGFQRNW-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN4CCC(CNC(=O)c3cccc2CN(CC1CCCNC1)C(=O)c23)C4
Standard InChI: InChI=1S/C24H30N4O2/c1-17(2)13-27-10-8-19(14-27)12-26-23(29)21-7-3-6-20-16-28(24(30)22(20)21)15-18-5-4-9-25-11-18/h3-7,9,11,17,19H,8,10,12-16H2,1-2H3,(H,26,29)
Stored Murcko scaffold: n1cccc(c1)CN2[CH]c3c(cccc3C2)[CH]NCC4CNCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.407; 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 · 1987505