Molecule card · MolClass #30929

14730310

14730310: 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

Imported compound names: 14730310Antifungal Pump Inhibitors · compound_name
MolClass ID: 30929
InChIKey: NYMXRBGACSWYHV-VOTSOKGWSA-N
Canonical SMILES: Cc1cc(C)cc(c1)N2N=C(C(=O)C=CN(C)C)C(=O)N(C)C2(=O)
Standard InChI: InChI=1S/C17H20N4O3/c1-11-8-12(2)10-13(9-11)21-17(24)20(5)16(23)15(18-21)14(22)6-7-19(3)4/h6-10H,1-5H3/b7-6+
Stored Murcko scaffold: [N]1[CH]C=NN([CH]1)c2ccccc2

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.

26728369#28902
24820168#31285
14730308#41463
14730309#42736

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.343; 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.

Antifungal Pump Inhibitors
Dataset #18 · 14730310