Molecule card · MolClass #14817

1924648

1924648: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14817
InChIKey: XZFVTLGPHVYMIJ-VBKFSLOCSA-N
Canonical SMILES: COCCCN4C(=O)C(=CC3C(NCC1CCCO1)NC2CCCCN2C3(=O))SC4=S
Standard InChI: InChI=1S/C21H24N4O4S2/c1-28-10-5-9-25-20(27)16(31-21(25)30)12-15-18(22-13-14-6-4-11-29-14)23-17-7-2-3-8-24(17)19(15)26/h2-3,7-8,12,14,22H,4-6,9-11,13H2,1H3/b16-12-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=CC=2[CH]N3C=CC=CC3=NC2NCC4OCCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.563; 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 · 1924648